From chemistry-request@ccl.net Thu Jun 23 00:51:17 2005
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Date: Wed, 22 Jun 2005 15:12:46 -0400 (EDT)
From: Joslyn Y Kravitz <jyudenfr -()- umich.edu>
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To: chemistry -()- ccl.net
Subject: Re: CCL:problem with geometry optimization on G03
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Hello,

You might try the NoSymmetry key word. This prevents Gaussian from 
assuming a certain symmetry for the molecule or placing it into the 
standard orientaion.

Joslyn Kravitz

On Wed, 22 Jun 2005, Ricardo Oliveira wrote:

> Dear all,
>
> I have been doing optimization of silver and copper
> open shell complexes using DFT(b3lyp), and I often get
> the following error message:
>
>
>
> Stoichiometry    C20H20CuN4(2+,2)
> Framework group
> D2H[O(Cu),C2(HCN.NCH),C2'(HCN.NCH),SG(C8H8),SG"(C8H8)]
> Deg. of freedom    22
> Full point group                 D2H     NOp   8
> Omega: Change in point group or standard orientation.
>
> Old FWG=D02H
> [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG'(C8H8),SG"(C8H8)
> New FWG=D02H
> [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG(C8H8),SG"(C8H8)]
> Error termination via Lnk1e in
> /usr/local/g03/l202.exe at Wed Jun 15 13:48:21 2005.
> Job cpu time:  0 days  0 hours 25 minutes  6.9
> seconds.
> File lengths (MBytes):  RWF=    188 Int=      0 D2E=
>    0 Chk=     22 Scr=      1
>
> Does anyone know how to avoid this?
>
> Thanks
>
> Ricardo O Esplugas
> Chemistry Dept
> Sussex University
> UK
>
>
>
>
> ____________________________________________________
> Yahoo! Sports
> Rekindle the Rivalries. Sign up for Fantasy Football
> http://football.fantasysports.yahoo.com
>
>
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From chemistry-request@ccl.net Thu Jun 23 11:14:13 2005
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Hello,

is there a way to plot NBO orbitals calculated by the NBO module in 
Gaussian 03? I use gen as keyword for the basisset and so Molekel did not 
work, is it possible to plot the NBO-Orbitals with molden?

Greets
--
Dipl.-Chem. Torsten Bruhn

Carl von Ossietzky University Oldenburg
Institute for Pure and Applied Chemistry
P.O. Box 2503
D-26111 Oldenburg
Germany

Tel: +49(0)441-7983676  Fax: +49(0)441-7983329
E-mail: torsten.bruhn !! mail.uni-oldenburg.de



From chemistry-request@ccl.net Thu Jun 23 04:34:52 2005
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Date: Thu, 23 Jun 2005 00:34:46 -0700 (PDT)
From: laxmikanth rao <lkjoshiji _()_ yahoo.com>
Subject: Re: CCL:problem with geometry optimization on G03
To: chemistry _()_ ccl.net
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Hi Ricardo O Esplugas

I also faced the same problem when I have given the
molecule in symmetry. I have tried with nosymm option
it worked. please try with nosymm

best of luck

Joshi Laxmikanth Rao
IICT, India

--- Laurence Cuffe <Laurence.Cuffe _()_ ucd.ie> wrote:

> 
> 
> ----- Original Message -----
> From: Ricardo Oliveira <organicjewellery _()_ yahoo.com>
> Date: Wednesday, June 22, 2005 5:34 pm
> Subject: CCL:problem with geometry optimization on
> G03
> 
> > Dear all,
> > 
> > I have been doing optimization of silver and
> copper
> > open shell complexes using DFT(b3lyp), and I often
> get
> > the following error message:
> > 
> > 
> > 
> > Stoichiometry    C20H20CuN4(2+,2)
> > Framework group 
> >
>
D2H[O(Cu),C2(HCN.NCH),C2'(HCN.NCH),SG(C8H8),SG"(C8H8)]
> > Deg. of freedom    22
> > Full point group                 D2H     NOp   8
> > Omega: Change in point group or standard
> orientation.
> > 
> > Old FWG=D02H
> >
>
[O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG'(C8H8),SG"(C8H8)
> > New FWG=D02H
> >
>
[O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG(C8H8),SG"(C8H8)]
> > Error termination via Lnk1e in
> > /usr/local/g03/l202.exe at Wed Jun 15 13:48:21
> 2005.
> > Job cpu time:  0 days  0 hours 25 minutes  6.9
> > seconds.
> > File lengths (MBytes):  RWF=    188 Int=      0
> D2E= 
> >    0 Chk=     22 Scr=      1
> > 
> > Does anyone know how to avoid this?
> > 
> > Thanks
> > 
> > Ricardo O Esplugas
> > Chemistry Dept
> > Sussex University
> > UK
> > 
> > 
> > 
> >        	
> >
> ____________________________________________________
> 
> > Yahoo! Sports 
> > Rekindle the Rivalries. Sign up for Fantasy
> Football 
> > http://football.fantasysports.yahoo.com
> > 
> > 
> > -= This is automatically added to each message by
> the mailing 
> > script =-
> > To send e-mail to subscribers of CCL put the
> string CCL: on your 
> > Subject: line
> > 
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> CHEMISTRY-
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> >
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-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-
> > +-+-+
> > 
> > 
> > 
> > 
> > 
> > 
> 
> 
> -= This is automatically added to each message by
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> 
> 
> 
> 
> 
> 


Dr J.Laxmikanth Rao
Inorganic Chemistry Division
Indian Institute of Chemical Technology (IICT)
Hyderabad -500 007
AndhraPradesh, INDIA
Tel. +91-40-27160123ext 2531 (OFF); +91-40-24048226(RES)
Fax. +91-40-27160921


		
____________________________________________________ 
Yahoo! Sports 
Rekindle the Rivalries. Sign up for Fantasy Football 
http://football.fantasysports.yahoo.com


From chemistry-request@ccl.net Thu Jun 23 06:18:04 2005
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Subject: Modeling a chemical reactivity
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Hello, CCLers

Can, some body tell me how I can model this reaction: A+ B \\\\.>C (not, A\\\\\ >B, I know how I do), with computational chemistry software, like spartan, hyperchem, G98/03 ext
Best regards

		
---------------------------------
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 Tilichargez le ici !  
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<DIV>Hello, CCLers<IMG src="http://us.i1.yimg.com/us.yimg.com/i/mesg/tsmileys2/33.gif"></DIV>
<DIV>
<P class=MsoNormal dir=rtl style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left" align=right><SPAN dir=ltr style="mso-ansi-language: EN-US"><FONT size=3><FONT face="Times New Roman">Can, some body tell me how I can model this reaction: A+ B<?xml:namespace prefix = v ns = "urn:schemas-microsoft-com:vml" /><v:line id=_x0000_s1027 style="Z-INDEX: 1; LEFT: 0px; POSITION: absolute; TEXT-ALIGN: left" coordsize="21600,21600" to="230.1pt,222.75pt" from="203.1pt,222.75pt"> <v:stroke endarrow="block"></v:stroke><?xml:namespace prefix = w ns = "urn:schemas-microsoft-com:office:word" /><w:wrap anchorx="page"></w:wrap></v:line>\\\\.&gt;C (not, A\\\\\ &gt;B, I know how I do), with computational chemistry software, like spartan, hyperchem, G98/03 ext<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></FONT></SPAN></P><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US;
 mso-fareast-language: EN-US; mso-bidi-language: AR-DZ">Best regards</SPAN></DIV><p>
		<hr size=1> 
<b><font color=#FF0000>Appel audio GRATUIT</font> partout dans le monde</b> avec le nouveau Yahoo! Messenger<br> 
<a href="http://us.rd.yahoo.com/messenger/mail_taglines/default/*http://fr.messenger.yahoo.com">Tilichargez le ici !</a> 
 

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From chemistry-request@ccl.net Thu Jun 23 04:53:43 2005
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Date: Thu, 23 Jun 2005 09:53:37 +0100
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Dr. Daniel Glossman-Mitnik wrote:
> Can somebody tell me where I can find the experimental crystal or molecular
> structure of the alkaloid solanidine ?

I searched the Cambridge Structural Database using the structural 
formula that I got from the internet, and as far as I can tell the 
crystal structure of this compound has not been published.

Best wishes,
-- 
Dr Jacco van de Streek
Research Scientist
Cambridge Crystallographic Data Centre
Cambridge, United Kingdom



From chemistry-request@ccl.net Thu Jun 23 11:43:46 2005
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BioSolveIT is proud to announce the 3rd FlexX workshop:


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			November 10-11 2005

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	BioSolveIT GmbH
	An der Ziegelei 75
	53757 Sankt Augustin
	Germany
	email:	Workshop _()_ BioSolveIT.de
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See you in Germany!!
-the developers of FlexX


From chemistry-request@ccl.net Thu Jun 23 04:45:10 2005
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From: Marcel Swart <m.swart _+_ few.vu.nl>
Subject: Re: CCL:accuracy of relative energies with DFT
Date: Thu, 23 Jun 2005 10:44:02 +0200
To: Silviu Zilberman <silviu _+_ Princeton.EDU>
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Hi Silviu,

as you can see in my Mol.Phys. 102 (2004) p. 2467 paper, PBE gives an
accuracy of 11.8 kcal/mol for the atomization energies of the G2/97 set,
when used with a TZP basis set;
note also that there are other GGA functionals that perform much better.

For the atomization energies, you test the absolute value of the energy,
while for the energies of the different isomers, you compare the=20
relative
energy; I would expect the error in the atomization energy to be much=20
larger
than that in the relative energy of isomers; the latter is probably=20
smaller
than the 1.0 kcal/mol you mentioned.

NB.
Please let me know if you have trouble locating the paper,
and I will send you an off-print.

On Jun 22, 2005, at 11:30 PM, Silviu Zilberman wrote:

> Hi,
>
> I have been studying transition metal complexes with DFT (PBE=20
> xc-functional). I think that a typical accuracy of PBE is around 10=20
> kcal/mol.
>
> I was wondering, when comparing very similar isomers, should I expect=20=

> higher accuracy in the relative total energies. I have seen papers=20
> reporting differences of ~1 kcal/mol, but is it reliable?
>
> Thanks, SIlviu.

=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96
dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel		+31-(0)20-5987619
Fax		+31-(0)20-5987629
E-mail	m.swart _+_ few.vu.nl
Web		http://www.few.vu.nl/~swart
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96


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Hi Silviu,


as you can see in my Mol.Phys. 102 (2004) p. 2467 paper, PBE gives an

accuracy of 11.8 kcal/mol for the atomization energies of the G2/97
set,

when used with a TZP basis set;

note also that there are other GGA functionals that perform much
better.


For the atomization energies, you test the absolute value of the
energy,

while for the energies of the different isomers, you compare the
relative

energy; I would expect the error in the atomization energy to be much
larger

than that in the relative energy of isomers; the latter is probably
smaller

than the 1.0 kcal/mol you mentioned.


NB.

Please let me know if you have trouble locating the paper,

and I will send you an off-print.


On Jun 22, 2005, at 11:30 PM, Silviu Zilberman wrote:


<excerpt>Hi,


I have been studying transition metal complexes with DFT (PBE
xc-functional). I think that a typical accuracy of PBE is around 10
kcal/mol.


I was wondering, when comparing very similar isomers, should I expect
higher accuracy in the relative total energies. I have seen papers
reporting differences of ~1 kcal/mol, but is it reliable?


Thanks, SIlviu.

</excerpt>

=
<fontfamily><param>Helvetica</param><x-tad-smaller>=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96

=
</x-tad-smaller></fontfamily><fontfamily><param>Papyrus</param><x-tad-bigg=
er>dr.
Marcel Swart

=
</x-tad-bigger></fontfamily><fontfamily><param>Papyrus</param><x-tad-small=
er>

=
</x-tad-smaller></fontfamily><fontfamily><param>Osaka</param><x-tad-smalle=
r>Theoretische
Chemie

Vrije Universiteit Amsterdam

Faculteit der Exacte Wetenschappen


De Boelelaan 1083

1081 HV Amsterdam

The Netherlands


Tel		+31-(0)20-5987619

Fax		+31-(0)20-5987629

E-mail	m.swart _+_ few.vu.nl

Web		http://www.few.vu.nl/~swart

=
</x-tad-smaller></fontfamily><fontfamily><param>Helvetica</param><x-tad-sm=
aller>=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96

</x-tad-smaller></fontfamily>


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From chemistry-request@ccl.net Thu Jun 23 10:37:20 2005
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Reply-To: <hultin _+_ cc.umanitoba.ca>
From: "Phil Hultin" <hultin _+_ cc.umanitoba.ca>
To: <chemistry _+_ ccl.net>
Subject: RE: Solanidine Structure
Date: Thu, 23 Jun 2005 08:31:56 -0500
Organization: Dept. of Chemistry, U. of Manitoba
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Dr. Daniel Glossman-Mitnik asked about the alkaloid solanidine:

=20

I did a quick search on SciFinder Scholar for solanidine (CAS registry #
80-78-4).  There are 337 references to this compound, but no published
reports of an x-ray structure or any solution-phase structural studies =
that
I can see.

=20

When you ask for a =93molecular structure=94 what are you seeking?  Do =
you need
an accurate geometry or are you just looking for a drawing of the =
compound?

=20

Dr. Philip G. Hultin

Associate Professor of Chemistry,

University of Manitoba

Winnipeg, MB

R3T 2N2

hultin _+_ cc.umanitoba.ca

http://umanitoba.ca/chemistry/people/hultin

=20

  _____ =20

From: Computational Chemistry List [mailto:chemistry-request _+_ ccl.net] On
Behalf Of Dr. Daniel Glossman-Mitnik
Sent: June 22, 2005 2:57 PM
To: CHEMISTRY _+_ ccl.net
Subject: CCL:Date: Wed, 22 Jun 2005 13:02:24 -0600

=20

Dear netters;

=20

Can somebody tell me where I can find the experimental crystal or =
molecular=20

structure of the alkaloid solanidine ?

=20

Thanks in advance. Best regards,

=20

                                                         Daniel

=20

*********************************************************************

                  Dr. Daniel Glossman-Mitnik

                          Grupo QCOSMO - CIMAV

Qu=EDmica Computacional, Simulaci=F3n y Modelado Molecular

        Miguel de Cervantes 120 - Comp. Ind. Chihuahua

                  Chihuahua, Chih. 31109 - MEXICO

        Tel.: (52) 614 4391151     FAX: (52) 614 4391130

        Part.: (52) 614 4987113    Cel.: (52) 614 1635322

           E-mail:   <mailto:daniel.glossman _+_ cimav.edu.mx>
daniel.glossman _+_ cimav.edu.mx

                         <mailto:dglossman _+_ prodigy.net.mx>
dglossman _+_ prodigy.net.mx

*********************************************************************

=20

=20


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<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>Dr. Daniel Glossman-Mitnik asked =
about the
alkaloid solanidine:<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>I did a quick search on SciFinder =
Scholar
for solanidine (CAS registry # 80-78-4).=A0 There are 337 references to =
this
compound, but no published reports of an x-ray structure or any =
solution-phase
structural studies that I can see.<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>When you ask for a &#8220;molecular
structure&#8221; what are you seeking?=A0 Do you need an accurate =
geometry or are
you just looking for a drawing of the =
compound?<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'><o:p>&nbsp;</o:p></span></font></p>

<div>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>Dr. Philip G. =
Hultin<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>Associate Professor of =
Chemistry,<o:p></o:p></span></font></p>

<p class=3DMsoNormal><u1:place u2:st=3D"on"><u1:PlaceType =
u2:st=3D"on"><st1:place
w:st=3D"on"><st1:PlaceType w:st=3D"on"><font size=3D2 color=3Dnavy =
face=3DArial><span
  =
style=3D'font-size:10.0pt;font-family:Arial;color:navy'>University</span>=
</font></st1:PlaceType><font
 size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
 color:navy'></u1:PlaceType> of <u1:PlaceName =
u2:st=3D"on"><st1:PlaceName =
w:st=3D"on">Manitoba</u1:PlaceName></st1:PlaceName></span></font></st1:pl=
ace></u1:place><font
size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy'><o:p></o:p></span></font></p>

<p class=3DMsoNormal><u1:place u2:st=3D"on"><u1:City =
u2:st=3D"on"><st1:place w:st=3D"on"><st1:City
 w:st=3D"on"><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;
  font-family:Arial;color:navy'>Winnipeg</span></font></st1:City><font =
size=3D2
 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
 color:navy'></u1:City>, <u1:State u2:st=3D"on"><st1:State =
w:st=3D"on">MB</u1:State></st1:State></span></font></st1:place></u1:place=
><font
size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy'><o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>R3T =
2N2<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'><a =
href=3D"mailto:hultin _+_ cc.umanitoba.ca">hultin _+_ cc.umanitoba.ca</a><o:p></o=
:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'><a
href=3D"http://umanitoba.ca/chemistry/people/hultin">http://umanitoba.ca/=
chemistry/people/hultin</a><o:p></o:p></span></font></p>

</div>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'><o:p>&nbsp;</o:p></span></font></p>

<div>

<div class=3DMsoNormal align=3Dcenter style=3D'text-align:center'><font =
size=3D3
face=3D"Times New Roman"><span lang=3DEN-US style=3D'font-size:12.0pt'>

<hr size=3D2 width=3D"100%" align=3Dcenter tabindex=3D-1>

</span></font></div>

<p class=3DMsoNormal><b><font size=3D2 face=3DTahoma><span lang=3DEN-US
style=3D'font-size:10.0pt;font-family:Tahoma;font-weight:bold'>From:</spa=
n></font></b><font
size=3D2 face=3DTahoma><span lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Tahoma'>
<st1:PersonName w:st=3D"on">Computational Chemistry =
List</st1:PersonName>
[mailto:chemistry-request _+_ ccl.net] <b><span =
style=3D'font-weight:bold'>On Behalf
Of </span></b>Dr. Daniel Glossman-Mitnik<br>
<b><span style=3D'font-weight:bold'>Sent:</span></b> June 22, 2005 2:57 =
PM<br>
<b><span style=3D'font-weight:bold'>To:</span></b> CHEMISTRY _+_ ccl.net<br>
<b><span style=3D'font-weight:bold'>Subject:</span></b> CCL:Date: Wed, =
22 Jun
2005 13:02:24 -0600</span></font><span =
lang=3DEN-US><o:p></o:p></span></p>

</div>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
style=3D'font-size:
12.0pt'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DES =
style=3D'font-size:10.0pt;
font-family:Arial'>Dear netters;<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DES =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
10.0pt;font-family:Arial'>Can somebody tell me where I can find the
experimental crystal or molecular <o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
10.0pt;font-family:Arial'>structure of the alkaloid solanidine =
?<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
10.0pt;font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
10.0pt;font-family:Arial'>Thanks in advance. Best =
regards,<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
10.0pt;font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
10.0pt;font-family:Arial'>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0
Daniel<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
10.0pt;font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Bookman Old Style"><span =
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<div>

<p class=3DMsoNormal><font size=3D4 face=3D"Bookman Old Style"><span =
lang=3DES
style=3D'font-size:13.5pt;font-family:"Bookman Old =
Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Dr. Daniel
Glossman-Mitnik</span></font><span lang=3DES><o:p></o:p></span></p>

</div>

<p class=3DMsoNormal><font size=3D3 face=3D"Bookman Old Style"><span =
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style=3D'font-size:12.0pt;font-family:"Bookman Old =
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;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;
Grupo&nbsp;QCOSMO - CIMAV</span></font><span =
lang=3DES><o:p></o:p></span></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Bookman Old Style"><span =
lang=3DES
style=3D'font-size:12.0pt;font-family:"Bookman Old Style"'>Qu=EDmica =
Computacional,
Simulaci=F3n y Modelado Molecular</span></font><span =
lang=3DES><o:p></o:p></span></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Bookman Old Style"><span =
lang=3DES
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</span></font><font face=3D"Bookman Old Style"><span lang=3DPT-BR =
style=3D'font-family:
"Bookman Old Style"'>Miguel de Cervantes 120 - Comp. Ind. =
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;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Chihuahua,
Chih. 31109 - MEXICO</span></font><span lang=3DES><o:p></o:p></span></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Bookman Old Style"><span =
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style=3D'font-size:12.0pt;font-family:"Bookman Old =
Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
&nbsp;Tel.: (52) 614 4391151&nbsp;&nbsp;&nbsp;&nbsp; FAX: (52) 614 =
4391130</span></font><span
lang=3DES><o:p></o:p></span></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Bookman Old Style"><span =
lang=3DES
style=3D'font-size:12.0pt;font-family:"Bookman Old =
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</span></font><font face=3D"Bookman Old Style"><span lang=3DFR =
style=3D'font-family:
"Bookman Old Style"'>Part.: (52) 614 4987113&nbsp;&nbsp;&nbsp; Cel.: =
(52) 614
1635322</span></font><span lang=3DFR><o:p></o:p></span></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Bookman Old Style"><span =
lang=3DFR
style=3D'font-size:12.0pt;font-family:"Bookman Old =
Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
&nbsp;&nbsp; E-mail:&nbsp; </span></font><span lang=3DES><a
href=3D"mailto:daniel.glossman _+_ cimav.edu.mx"><font face=3D"Bookman Old =
Style"><span
lang=3DFR style=3D'font-family:"Bookman Old =
Style"'>daniel.glossman _+_ cimav.edu.mx</span></font></a></span><span
lang=3DFR><o:p></o:p></span></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Bookman Old Style"><span =
lang=3DFR
style=3D'font-size:12.0pt;font-family:"Bookman Old =
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&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;
&nbsp;&nbsp;&nbsp;&nbsp;</span></font><span lang=3DES><a
href=3D"mailto:dglossman _+_ prodigy.net.mx"><font face=3D"Bookman Old =
Style"><span
style=3D'font-family:"Bookman Old =
Style"'>dglossman _+_ prodigy.net.mx</span></font></a><o:p></o:p></span></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Bookman Old Style"><span =
lang=3DES
style=3D'font-size:12.0pt;font-family:"Bookman Old =
Style"'>*****************************************************************=
****</span></font><span
lang=3DES><o:p></o:p></span></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
lang=3DES
style=3D'font-size:12.0pt'>&nbsp;</span></font><span =
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<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
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From chemistry-request@ccl.net Thu Jun 23 12:34:18 2005
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From: "Gyorgy Pirok" <pirok +*+ chemaxon.com>
To: <chemistry +*+ ccl.net>
Cc: <gustavo +*+ mercury.chem.pitt.edu>
References: <4109.200.165.141.250.1119319799.squirrel +*+ mercury.chem.pitt.edu>
Subject: Re: CCL:Software for combinatorial generation of structures
Date: Thu, 23 Jun 2005 17:31:50 +0200
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Dear Gustavo,

I would like to draw your attention to a Java-based virtual synthesis 
program of ChemAxon called Reactor. It is fast (up to 500k reactions/hour), 
flexible (able to batch process reactions creating combichem libraries), and 
smart (evaluates reactions containing chemo-, regio- and stereoselectivity 
info). It supports a wide range of reaction an molecule formats, so I am 
sure that you can easily integrate it with MOPAC. It is also worth to 
mention, that all ChemAxon tools including Reactor is FREE for the academia 
and include API. Some useful links:

Latest scientific poster about Reactor: 
http://www.chemaxon.com/conf/Making_Real_molecules_in_virtual_space.pdf

Related user documentation:
http://www.jchem.com/index.html?content=doc/user/Reactor.html

You can download it from the www.chemaxon.com web site and require a FREE 
Academic license in an email.

I hope, that you will have fun with it.

Best regards,


Gyvrgy

Gyvrgy Pirok
Chief Technology Officer
ChemAxon
Maramaros koz 3/a
1237 Budapest
phone: +36 (1) 4532661




----- Original Message ----- 
From: <gustavo +*+ mercury.chem.pitt.edu>
To: <chemistry +*+ ccl.net>
Sent: Tuesday, June 21, 2005 4:09
Subject: CCL:Software for combinatorial generation of structures


> Dear CCL Readers,
>     I am looking for a program capable of generating structures of
> molecules in a combinatorial way. In other words, I want to be able to 
> give a
> template and a series of fragments to the program and having the program 
> to
> generate all the structures that can be obtained by connecting these
> fragments
> to the template. The program should be able to write the final structures
> in a
> format that can be converted to be read by the MOPAC program for 
> optimization
> of geometry. I would like to be able to run such a program in a machine 
> with
> Linux or, perhaps, Windows operating systems. Any suggestions are welcome,
> but
> I would prefer a free for academia program.
>     I have already found in the INTERNET the AUTOBUILD program that is
> distributed by the INTERPROBE CHEMICAL SERVICES company
> (http://www.interprobe.co.uk/inter/interprobe.html). Unfortunately, the
> AUTOBUILD program works only on Silicon Graphics machines.
>     Thank you very much in advance. Sincerely yours,
>                                             Gustavo L.C. Moura
>                                         gustavo +*+ mercury.chem.pitt.edu
> 



From chemistry-request@ccl.net Thu Jun 23 09:45:18 2005
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Subject: RE: problem with geometry optimization on G03
Date: Thu, 23 Jun 2005 13:59:53 +0100
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Hi,

Use the NOSYMM keyword, geom=checkpoint and guess=read to restart your
calculation. Also output structure maintain their orientation. Also you
might have to TEST your wavefunction to make sure you have not optimised
to a differing electronic state, rare, but you never know.

james

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request +*+ ccl.net] On
Behalf Of Laurence Cuffe
Sent: 22 June 2005 21:06
To: chemistry +*+ ccl.net
Subject: CCL:problem with geometry optimization on G03



----- Original Message -----
From: Ricardo Oliveira <organicjewellery +*+ yahoo.com>
Date: Wednesday, June 22, 2005 5:34 pm
Subject: CCL:problem with geometry optimization on G03

> Dear all,
> 
> I have been doing optimization of silver and copper
> open shell complexes using DFT(b3lyp), and I often get
> the following error message:
> 
> 
> 
> Stoichiometry    C20H20CuN4(2+,2)
> Framework group 
> D2H[O(Cu),C2(HCN.NCH),C2'(HCN.NCH),SG(C8H8),SG"(C8H8)]
> Deg. of freedom    22
> Full point group                 D2H     NOp   8
> Omega: Change in point group or standard orientation.
> 
> Old FWG=D02H
> [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG'(C8H8),SG"(C8H8)
> New FWG=D02H
> [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG(C8H8),SG"(C8H8)]
> Error termination via Lnk1e in
> /usr/local/g03/l202.exe at Wed Jun 15 13:48:21 2005.
> Job cpu time:  0 days  0 hours 25 minutes  6.9
> seconds.
> File lengths (MBytes):  RWF=    188 Int=      0 D2E= 
>    0 Chk=     22 Scr=      1
> 
> Does anyone know how to avoid this?
> 
> Thanks
> 
> Ricardo O Esplugas
> Chemistry Dept
> Sussex University
> UK
> 
> 
> 
>        	
> ____________________________________________________ 
> Yahoo! Sports 
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> 
> 
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From chemistry-request@ccl.net Thu Jun 23 04:03:06 2005
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Date: Thu, 23 Jun 2005 10:03:00 +0200
From: Andreas Klamt <klamt +*+ cosmologic.de>
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To: chemistry +*+ ccl.net
Subject: Re: CCL:CPCM models in gaussian 03
References: <20050622094046.65369.qmail +*+ web86901.mail.ukl.yahoo.com>
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Hi Yoldi,

the dielectric continuum solvation approximation anyway is only a very 
approximate description, quite accidentally working for water. A method 
enabling the simulation of arbitrary solvents, even mixtures, at 
variable temperature is given by the COSMO-RS method. For this you can 
choose the COSMO-RS keyword settings as descibed in the Gaussian manual 
for solvents and solutes. This will produce a COSMO file for each 
compound (solvents and solutes).  Our COSMOtherm software (see 
www.cosmologic.de)  then can use the surface polarization charges form 
the COSMO files and perform a (COSMO-RS) statistical thermodynamics 
which gives you the chemical potentials (free energies) and enthalpies 
of all compounds in the specified mixtures. In this way COSMO-RS treats 
solutes and solvents on the same footing, including electrostatics, 
hydrogen bonding, and vdWs interactions.

Andreas

i fffff1igo garcia yoldi wrote:

>Hi list.
>
>I am trying to simulate a CPCM model in gaussian 03
>for some disolvents that are not described in l502.F. 
>
>I would like to Know if I need to fill all the
>parameters (EPS, TCE, STEN...) for a CPCM calculation
>or only some of them.
>
>I also need a good reference to find some physical
>properties of the disolvents (specially the surface
>tension and the thermal expansion coefficient).
>
>Thanks in advance
>
>
>
>
>	
>	
>		
>___________________________________________________________ 
>Yahoo! Messenger - NEW crystal clear PC to PC calling worldwide with voicemail http://uk.messenger.yahoo.com
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>
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>
>
>
>
>
>
>
>  
>


-- 
-----------------------------------------------------------------------------
Dr. habil. Andreas Klamt
COSMOlogic GmbH&CoKG
Burscheider Str. 515
51381 Leverkusen, Germany

Tel.: +49-2171-73168-1  
Fax:  +49-2171-73168-9
e-mail: klamt +*+ cosmologic.de
web:    www.cosmologic.de
-----------------------------------------------------------------------------
COSMOlogic
        Your Competent Partner for
        Computational Chemistry and Fluid Thermodynamics
-----------------------------------------------------------------------------




From chemistry-request@ccl.net Thu Jun 23 14:27:18 2005
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From: "Phil Hultin" <hultin _+_ cc.umanitoba.ca>
To: <chemistry _+_ ccl.net>
Subject: RE: Modeling a chemical reactivity
Date: Thu, 23 Jun 2005 13:27:05 -0500
Organization: Dept. of Chemistry, U. of Manitoba
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Modeling a bimolecular reaction is not all that different from doing a
unimolecular process.  It is a little harder to come up with a good
transition structure, but if you have some hypothesis for what that TS might
look like, you can start there.

 

1)       Obtain optimized geometries and frequencies for starting compounds
and product(s) at the desired level of theory.

2)       It is not so easy to use TS searching methods like QST2 and QST3
(in Gaussian) for bimolecular processes, because of the uncertainty as to
what "starting" and "ending" states should look like.  If the reaction is
simple enough, you can use these methods though, just imagine what you think
the system might look like immediately before and immediately after a
reaction event, manually create these states from your optimized structures,
and run the TS search.  No promises - this does not always work, but as I
said if the reaction is fairly simple (like the SN2 reactions we studied) it
is a good start.

3)       If you can't get a decent TS from an automated search, then use
"chemical intuition" to create your best guess and use opt=(TS) to minimize
to a 1st order saddle point.

 

Dr. Philip G. Hultin

Associate Professor of Chemistry,

University of Manitoba

Winnipeg, MB

R3T 2N2

hultin _+_ cc.umanitoba.ca

http://umanitoba.ca/chemistry/people/hultin

 

  _____  

From: Computational Chemistry List [mailto:chemistry-request _+_ ccl.net] On
Behalf Of may abdelghani
Sent: June 23, 2005 5:18 AM
To: chemistry _+_ ccl.net
Subject: CCL:Modeling a chemical reactivity

 

Hello, CCLers  <http://us.i1.yimg.com/us.yimg.com/i/mesg/tsmileys2/33.gif> 

Can, some body tell me how I can model this reaction: A+ B\\\\.>C (not,
A\\\\\ >B, I know how I do), with computational chemistry software, like
spartan, hyperchem, G98/03 ext

Best regards

  _____  

Appel audio GRATUIT partout dans le monde avec le nouveau Yahoo! Messenger
Tilichargez
<http://us.rd.yahoo.com/messenger/mail_taglines/default/*http:/fr.messenger.
yahoo.com>  le ici ! 


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<body lang=3DEN-CA link=3Dblue vlink=3Dblue>

<div class=3DSection1>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>Modeling a bimolecular reaction is =
not all
that different from doing a unimolecular process.&nbsp; It is a little =
harder to
come up with a good transition structure, but if you have some =
hypothesis for
what that TS might look like, you can start =
there.<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 =
lfo1'><![if !supportLists]><font
size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy'><span style=3D'mso-list:Ignore'>1)<font size=3D1 =
face=3D"Times New Roman"><span
style=3D'font:7.0pt "Times New =
Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
</span></font></span></span></font><![endif]><font
size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy'>Obtain optimized geometries and frequencies for starting =
compounds
and product(s) at the desired level of =
theory.<o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 =
lfo1'><![if !supportLists]><font
size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy'><span style=3D'mso-list:Ignore'>2)<font size=3D1 =
face=3D"Times New Roman"><span
style=3D'font:7.0pt "Times New =
Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
</span></font></span></span></font><![endif]><font
size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy'>It is not so easy to use TS searching methods like QST2 and =
QST3
(in Gaussian) for bimolecular processes, because of the uncertainty as =
to what &#8220;starting&#8221;
and &#8220;ending&#8221; states should look like.&nbsp; If the reaction =
is simple
enough, you can use these methods though, just imagine what you think =
the
system might look like immediately before and immediately after a =
reaction
event, manually create these states from your optimized structures, and =
run the
TS search.&nbsp; No promises &#8211; this does not always work, but as I =
said if the
reaction is fairly simple (like the S<sub>N</sub>2 reactions we studied) =
it is
a good start.<o:p></o:p></span></font></p>

<p class=3DMsoNormal =
style=3D'margin-left:.5in;text-indent:-.25in;mso-list:l0 level1 =
lfo1'><![if !supportLists]><font
size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy'><span style=3D'mso-list:Ignore'>3)<font size=3D1 =
face=3D"Times New Roman"><span
style=3D'font:7.0pt "Times New =
Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
</span></font></span></span></font><![endif]><font
size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy'>If you can&#8217;t get a decent TS from an automated search, =
then
use &#8220;chemical intuition&#8221; to create your best guess and use =
opt=3D(TS)
to minimize to a 1<sup>st</sup> order saddle =
point.<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'><o:p>&nbsp;</o:p></span></font></p>

<div>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>Dr. Philip G. =
Hultin<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>Associate Professor of =
Chemistry,<o:p></o:p></span></font></p>

<p class=3DMsoNormal><u1:place u2:st=3D"on"><u1:PlaceType =
u2:st=3D"on"><st1:place
w:st=3D"on"><st1:PlaceType w:st=3D"on"><font size=3D2 color=3Dnavy =
face=3DArial><span
  =
style=3D'font-size:10.0pt;font-family:Arial;color:navy'>University</span>=
</font></st1:PlaceType><font
 size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
 color:navy'></u1:PlaceType> of <u1:PlaceName =
u2:st=3D"on"><st1:PlaceName =
w:st=3D"on">Manitoba</u1:PlaceName></st1:PlaceName></span></font></st1:pl=
ace></u1:place><font
size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy'><o:p></o:p></span></font></p>

<p class=3DMsoNormal><u1:place u2:st=3D"on"><u1:City =
u2:st=3D"on"><st1:place w:st=3D"on"><st1:City
 w:st=3D"on"><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;
  font-family:Arial;color:navy'>Winnipeg</span></font></st1:City><font =
size=3D2
 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
 color:navy'></u1:City>, <u1:State u2:st=3D"on"><st1:State =
w:st=3D"on">MB</u1:State></st1:State></span></font></st1:place></u1:place=
><font
size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy'><o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>R3T =
2N2<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'><a =
href=3D"mailto:hultin _+_ cc.umanitoba.ca">hultin _+_ cc.umanitoba.ca</a><o:p></o=
:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'><a
href=3D"http://umanitoba.ca/chemistry/people/hultin">http://umanitoba.ca/=
chemistry/people/hultin</a><o:p></o:p></span></font></p>

</div>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'><o:p>&nbsp;</o:p></span></font></p>

<div>

<div class=3DMsoNormal align=3Dcenter style=3D'text-align:center'><font =
size=3D3
face=3D"Times New Roman"><span lang=3DEN-US style=3D'font-size:12.0pt'>

<hr size=3D2 width=3D"100%" align=3Dcenter tabindex=3D-1>

</span></font></div>

<p class=3DMsoNormal><b><font size=3D2 face=3DTahoma><span lang=3DEN-US
style=3D'font-size:10.0pt;font-family:Tahoma;font-weight:bold'>From:</spa=
n></font></b><font
size=3D2 face=3DTahoma><span lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Tahoma'>
<st1:PersonName w:st=3D"on">Computational Chemistry =
List</st1:PersonName> [mailto:chemistry-request _+_ ccl.net]
<b><span style=3D'font-weight:bold'>On Behalf Of </span></b>may =
abdelghani<br>
<b><span style=3D'font-weight:bold'>Sent:</span></b> June 23, 2005 5:18 =
AM<br>
<b><span style=3D'font-weight:bold'>To:</span></b> chemistry _+_ ccl.net<br>
<b><span style=3D'font-weight:bold'>Subject:</span></b> CCL:Modeling a =
chemical
reactivity</span></font><span lang=3DEN-US><o:p></o:p></span></p>

</div>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
style=3D'font-size:
12.0pt'><o:p>&nbsp;</o:p></span></font></p>

<div>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
style=3D'font-size:
12.0pt'>Hello, CCLers<img border=3D0 width=3D18 height=3D18 =
id=3D"_x0000_i1025"
src=3D"http://us.i1.yimg.com/us.yimg.com/i/mesg/tsmileys2/33.gif"><o:p></=
o:p></span></font></p>

</div>

<div>

<p class=3DMsoNormal align=3Dright dir=3DRTL =
style=3D'text-align:left;direction:rtl;
unicode-bidi:embed'><font size=3D3 face=3D"Times New Roman"><span =
lang=3DEN-US
dir=3DLTR style=3D'font-size:12.0pt'>Can, some body tell me how I can =
model this
reaction: A+ B</span></font><!--[if gte vml 1]><v:line =
id=3D"_x0000_s1027"=20
 =
style=3D'position:absolute;z-index:1;mso-position-horizontal-relative:tex=
t;
 mso-position-vertical-relative:line' from=3D"203.1pt,222.75pt" =
to=3D"230.1pt,222.75pt">
 <v:stroke endarrow=3D"block" />
  <u1:wrap anchorx=3D"page"></u1:wrap>
</v:line><![endif]--><![if !vml]><span =
style=3D'mso-ignore:vglayout;position:
absolute;z-index:1;margin-left:270px;margin-top:291px;width:39px;height:1=
2px'><img
width=3D39 height=3D12 src=3D"cid:image001.gif@01C577F7.3F510930" =
v:shapes=3D"_x0000_s1027"></span><![endif]><span
lang=3DEN-US dir=3DLTR>\\\\.&gt;C (not, A\\\\\ &gt;B, I know how I do), =
with
computational chemistry software, like spartan, hyperchem, G98/03 =
ext<o:p></o:p></span></p>

<p class=3DMsoNormal><font size=3D3 face=3D"Times New Roman"><span =
lang=3DEN-US
style=3D'font-size:12.0pt'>Best regards</span><o:p></o:p></font></p>

</div>

<div class=3DMsoNormal align=3Dcenter style=3D'text-align:center'><font =
size=3D3
face=3D"Times New Roman"><span style=3D'font-size:12.0pt'>

<hr size=3D1 width=3D"100%" align=3Dcenter>

</span></font></div>

<p class=3DMsoNormal><b><font size=3D3 color=3Dred face=3D"Times New =
Roman"><span
style=3D'font-size:12.0pt;color:red;font-weight:bold'>Appel audio =
GRATUIT</span></font>
partout dans le monde</b> avec le nouveau Yahoo! Messenger<br>
<a
href=3D"http://us.rd.yahoo.com/messenger/mail_taglines/default/*http:/fr.=
messenger.yahoo.com">Tilichargez
le ici !</a> <o:p></o:p></p>

</div>

</body>

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From chemistry-request@ccl.net Thu Jun 23 15:50:47 2005
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Date: Thu, 23 Jun 2005 21:15:09 +0200 (CEST)
From: Gijs Schaftenaar <schaft *o* cmbi.ru.nl>
To: chemistry *o* ccl.net
Subject: Re: CCL:Plot NBO-orbitals
In-Reply-To: <6.1.2.0.0.20050623163141.019f2e30 *o* mailsrv2.uni-oldenburg.de>
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References: <052801c57748$3f137e80$0300a8c0@Matrix>
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Molden4.3beta can read NLMO's of the MBO analysis in gaussian

Best Regards,

Gijs Schaftenaar


     +----------------------------+-----------------------------------+
       Gijs Schaftenaar, Dr.      | CMBI
       Email: schaft *o* cmbi.ru.nl   | Radboud University of Nijmegen
       URL  : http://www.cmbi.ru.nl/staff/schaft.html
       Tel. : +31 24 3653388      | Toernooiveld 1
       Fax  : +31 24 3652977      | 6525 ED Nijmegen, The Netherlands
     +----------------------------------------------------------------+


On Thu, 23 Jun 2005, Torsten Bruhn wrote:

> Date: Thu, 23 Jun 2005 16:35:32 +0200
> From: Torsten Bruhn <torsten.bruhn *o* mail.uni-oldenburg.de>
> Reply-To: chemistry *o* ccl.net
> To: chemistry *o* ccl.net
> Subject: CCL:Plot NBO-orbitals
> 
> Hello,
>
> is there a way to plot NBO orbitals calculated by the NBO module in Gaussian 
> 03? I use gen as keyword for the basisset and so Molekel did not work, is it 
> possible to plot the NBO-Orbitals with molden?
>
> Greets
> --
> Dipl.-Chem. Torsten Bruhn
>
> Carl von Ossietzky University Oldenburg
> Institute for Pure and Applied Chemistry
> P.O. Box 2503
> D-26111 Oldenburg
> Germany
>
> Tel: +49(0)441-7983676  Fax: +49(0)441-7983329
> E-mail: torsten.bruhn *o* mail.uni-oldenburg.de
>
>
>
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From chemistry-request@ccl.net Thu Jun 23 13:34:30 2005
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Dear Jacco and Phil:
=20
Thanks for you answers and for your time.
=20
When I say molecular structure I mean an accurate geometry to validate
my
computational predictions.
=20
Best regards,
=20
                                                     Daniel
=20
*********************************************************************
                  Dr. Daniel Glossman-Mitnik
                          Grupo QCOSMO - CIMAV
Qu=EDmica Computacional, Simulaci=F3n y Modelado Molecular
        Miguel de Cervantes 120 - Comp. Ind. Chihuahua
                  Chihuahua, Chih. 31109 - MEXICO
        Tel.: (52) 614 4391151     FAX: (52) 614 4391130
        Part.: (52) 614 4987113    Cel.: (52) 614 1635322
           E-mail:   <mailto:daniel.glossman %x% cimav.edu.mx>
daniel.glossman %x% cimav.edu.mx
                         <mailto:dglossman %x% prodigy.net.mx>
dglossman %x% prodigy.net.mx
*********************************************************************
=20
-----Mensaje original-----
De: Computational Chemistry List [mailto:chemistry-request %x% ccl.net] En
nombre de Phil Hultin
Enviado el: Jueves, 23 de Junio de 2005 07:32 a.m.
Para: chemistry %x% ccl.net
Asunto: CCL:Solanidine Structure
=20
Dr. Daniel Glossman-Mitnik asked about the alkaloid solanidine:
=20
I did a quick search on SciFinder Scholar for solanidine (CAS registry #
80-78-4).  There are 337 references to this compound, but no published
reports of an x-ray structure or any solution-phase structural studies
that I can see.
=20
When you ask for a =93molecular structure=94 what are you seeking?  Do =
you
need an accurate geometry or are you just looking for a drawing of the
compound?
=20
Dr. Philip G. Hultin
Associate Professor of Chemistry,
University of Manitoba
Winnipeg, MB
R3T 2N2
hultin %x% cc.umanitoba.ca
http://umanitoba.ca/chemistry/people/hultin
=20
  _____ =20

From: Computational Chemistry List [mailto:chemistry-request %x% ccl.net] On
Behalf Of Dr. Daniel Glossman-Mitnik
Sent: June 22, 2005 2:57 PM
To: CHEMISTRY %x% ccl.net
Subject: CCL:Date: Wed, 22 Jun 2005 13:02:24 -0600
=20
Dear netters;
=20
Can somebody tell me where I can find the experimental crystal or
molecular=20
structure of the alkaloid solanidine ?
=20
Thanks in advance. Best regards,
=20
                                                         Daniel
=20
*********************************************************************
                  Dr. Daniel Glossman-Mitnik
                          Grupo QCOSMO - CIMAV
Qu=EDmica Computacional, Simulaci=F3n y Modelado Molecular
        Miguel de Cervantes 120 - Comp. Ind. Chihuahua
                  Chihuahua, Chih. 31109 - MEXICO
        Tel.: (52) 614 4391151     FAX: (52) 614 4391130
        Part.: (52) 614 4987113    Cel.: (52) 614 1635322
           E-mail:   <mailto:daniel.glossman %x% cimav.edu.mx>
daniel.glossman %x% cimav.edu.mx
                         <mailto:dglossman %x% prodigy.net.mx>
dglossman %x% prodigy.net.mx
*********************************************************************
=20
=20

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<div class=3DSection1>

<p class=3DMsoNormal><span class=3DSpellE><font size=3D2 color=3Dnavy =
face=3DArial><span
style=3D'font-size:10.0pt;font-family:Arial;color:navy'>Dear</span></font=
></span><font
size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy'> <span class=3DSpellE>Jacco</span> <span =
class=3DSpellE>and</span> <span
class=3DSpellE>Phil</span>:<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.0pt;font-family:Arial;color:navy;mso-ansi-language:=
EN-US'>Thanks
for you answers and for your time.<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.0pt;font-family:Arial;color:navy;mso-ansi-language:=
EN-US'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.0pt;font-family:Arial;color:navy;mso-ansi-language:=
EN-US'>When
I say molecular structure I mean an accurate geometry to validate =
my<o:p></o:p></span></font></p>

<p class=3DMsoNormal><span class=3DGramE><font size=3D2 color=3Dnavy =
face=3DArial><span
lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Arial;color:navy;mso-ansi-language:=

EN-US'>computational</span></font></span><font size=3D2 color=3Dnavy =
face=3DArial><span
lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Arial;color:navy;mso-ansi-language:=

EN-US'> predictions.<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.0pt;font-family:Arial;color:navy;mso-ansi-language:=
EN-US'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.0pt;font-family:Arial;color:navy;mso-ansi-language:=
EN-US'>Best
regards,<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.0pt;font-family:Arial;color:navy;mso-ansi-language:=
EN-US'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.0pt;font-family:Arial;color:navy;mso-ansi-language:=
EN-US'><span
style=3D'mso-spacerun:yes'>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0
</span>Daniel<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
lang=3DEN-US
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EN-US'><o:p>&nbsp;</o:p></span></font></p>

<div>

<p class=3DMsoNormal><font size=3D3 color=3Dnavy face=3D"Bookman Old =
Style"><span
style=3D'font-size:12.0pt;font-family:"Bookman Old =
Style";color:navy;mso-no-proof:
yes'>********************************************************************=
*</span></font><font
color=3Dnavy><span =
style=3D'color:navy;mso-no-proof:yes'><o:p></o:p></span></font></p>

<div>

<p class=3DMsoNormal><font size=3D4 color=3Dnavy face=3D"Bookman Old =
Style"><span
style=3D'font-size:13.5pt;font-family:"Bookman Old =
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&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;</span></font=
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 size=3D4 color=3Dnavy face=3D"Bookman Old Style"><span =
style=3D'font-size:13.5pt;
 font-family:"Bookman Old Style";color:navy;mso-no-proof:yes'>Dr. Daniel
 Glossman-Mitnik</span></font></st1:PersonName><font color=3Dnavy><span
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bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;
Grupo&nbsp;QCOSMO - CIMAV</span></font><font color=3Dnavy><span =
style=3D'color:
navy;mso-no-proof:yes'><o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D3 color=3Dnavy face=3D"Bookman Old =
Style"><span
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yes'>Qu=EDmica Computacional, Simulaci=F3n y Modelado =
Molecular</span></font><font
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<p class=3DMsoNormal><font size=3D3 color=3Dnavy face=3D"Bookman Old =
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Chih. 31109 - MEXICO</span></font><font color=3Dnavy><span =
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4987113&nbsp;&nbsp;&nbsp; Cel.: (52) 614 1635322</span></font><font =
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mso-ansi-language:FR;mso-no-proof:yes'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
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&nbsp;&nbsp; E-mail:&nbsp; </span></font><font color=3Dnavy><span
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href=3D"mailto:daniel.glossman %x% cimav.edu.mx"><font face=3D"Bookman Old =
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&nbsp;&nbsp;&nbsp;&nbsp;</span></font><font color=3Dnavy><span =
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Style"><span
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yes'>********************************************************************=
*</span></font><font
color=3Dnavy><span =
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<p class=3DMsoNormal><font size=3D3 color=3Dnavy face=3D"Times New =
Roman"><span
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<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DTahoma><span
style=3D'font-size:10.0pt;font-family:Tahoma'>-----Mensaje =
original-----<br>
<b><span style=3D'font-weight:bold'>De:</span></b> Computational =
Chemistry List
[mailto:</span></font><st1:PersonName><font size=3D2 face=3DTahoma><span
 =
style=3D'font-size:10.0pt;font-family:Tahoma'>chemistry-request %x% ccl.net</=
span></font></st1:PersonName><font
size=3D2 face=3DTahoma><span =
style=3D'font-size:10.0pt;font-family:Tahoma'>] <b><span
style=3D'font-weight:bold'>En nombre de </span></b>Phil Hultin<br>
<b><span style=3D'font-weight:bold'>Enviado el:</span></b> Jueves, 23 de =
Junio de
2005 07:32 a.m.<br>
<b><span style=3D'font-weight:bold'>Para:</span></b> =
chemistry %x% ccl.net<br>
<b><span style=3D'font-weight:bold'>Asunto:</span></b> CCL:Solanidine =
Structure</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Times New Roman"><span =
style=3D'font-size:12.0pt'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
color=3Dnavy
face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy;mso-ansi-language:EN-CA'>Dr. Daniel Glossman-Mitnik asked =
about the
alkaloid solanidine:<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
color=3Dnavy
face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy;mso-ansi-language:EN-CA'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
color=3Dnavy
face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy;mso-ansi-language:EN-CA'>I did a quick search on SciFinder =
Scholar
for solanidine (CAS registry # 80-78-4).&nbsp; There are 337 references =
to this
compound, but no published reports of an x-ray structure or any =
solution-phase
structural studies that I can see.<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
color=3Dnavy
face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy;mso-ansi-language:EN-CA'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
color=3Dnavy
face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy;mso-ansi-language:EN-CA'>When you ask for a &#8220;molecular
structure&#8221; what are you seeking?&nbsp; Do you need an accurate =
geometry
or are you just looking for a drawing of the =
compound?<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
color=3Dnavy
face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy;mso-ansi-language:EN-CA'><o:p>&nbsp;</o:p></span></font></p>

<div>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
color=3Dnavy
face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy;mso-ansi-language:EN-CA'>Dr. Philip G. =
Hultin<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
color=3Dnavy
face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy;mso-ansi-language:EN-CA'>Associate Professor of =
Chemistry,<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><u1:place =
u2:st=3D"on"><u1:PlaceType u2:st=3D"on"><font
size=3D2 color=3Dnavy face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;
font-family:Arial;color:navy;mso-ansi-language:EN-CA'>University</u1:Plac=
eType>
of <u1:PlaceName u2:st=3D"on"></span></font><st1:PlaceName =
st=3D"on"><font size=3D2
 color=3Dnavy face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;font-family:
 =
Arial;color:navy;mso-ansi-language:EN-CA'>Manitoba</u1:PlaceName></span><=
/font></st1:PlaceName><font
size=3D2 color=3Dnavy face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;
font-family:Arial;color:navy;mso-ansi-language:EN-CA'><o:p></o:p></span><=
/font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><u1:place =
u2:st=3D"on"><u1:City u2:st=3D"on"><font
size=3D2 color=3Dnavy face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;
font-family:Arial;color:navy;mso-ansi-language:EN-CA'>Winnipeg</u1:City>,=
 <u1:State u2:st=3D"on"></span></font><st1:State
st=3D"on"><font size=3D2 color=3Dnavy face=3DArial><span lang=3DEN-CA =
style=3D'font-size:
 =
10.0pt;font-family:Arial;color:navy;mso-ansi-language:EN-CA'>MB</u1:State=
></span></font></st1:State><font
size=3D2 color=3Dnavy face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;
font-family:Arial;color:navy;mso-ansi-language:EN-CA'><o:p></o:p></span><=
/font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
color=3Dnavy
face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy;mso-ansi-language:EN-CA'>R3T 2N2<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
color=3Dnavy
face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy;mso-ansi-language:EN-CA'><a =
href=3D"mailto:hultin %x% cc.umanitoba.ca">hultin %x% cc.umanitoba.ca</a><o:p></o=
:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
color=3Dnavy
face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy;mso-ansi-language:EN-CA'><a
href=3D"http://umanitoba.ca/chemistry/people/hultin">http://umanitoba.ca/=
chemistry/people/hultin</a><o:p></o:p></span></font></p>

</div>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
color=3Dnavy
face=3DArial><span lang=3DEN-CA =
style=3D'font-size:10.0pt;font-family:Arial;
color:navy;mso-ansi-language:EN-CA'><o:p>&nbsp;</o:p></span></font></p>

<div>

<div class=3DMsoNormal align=3Dcenter =
style=3D'margin-left:35.4pt;text-align:center'><font
size=3D3 face=3D"Times New Roman"><span lang=3DEN-US =
style=3D'font-size:12.0pt;
mso-ansi-language:EN-US'>

<hr size=3D2 width=3D"100%" align=3Dcenter>

</span></font></div>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><b><font size=3D2 =
face=3DTahoma><span
lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Tahoma;mso-ansi-language:EN-US;
font-weight:bold'>From:</span></font></b><font size=3D2 =
face=3DTahoma><span
lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Tahoma;mso-ansi-language:EN-US'>
Computational Chemistry List [mailto:chemistry-request %x% ccl.net] <b><span
style=3D'font-weight:bold'>On Behalf Of </span></b>Dr. Daniel =
Glossman-Mitnik<br>
<b><span style=3D'font-weight:bold'>Sent:</span></b> June 22, 2005 2:57 =
PM<br>
<b><span style=3D'font-weight:bold'>To:</span></b> CHEMISTRY %x% ccl.net<br>
<b><span style=3D'font-weight:bold'>Subject:</span></b> CCL:Date: Wed, =
22 Jun
2005 13:02:24 -0600</span></font><span lang=3DEN-US =
style=3D'mso-ansi-language:
EN-US'><o:p></o:p></span></p>

</div>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Times New Roman"><span lang=3DEN-CA =
style=3D'font-size:12.0pt;mso-ansi-language:
EN-CA'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
style=3D'font-size:10.0pt;font-family:Arial'>Dear =
netters;<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
style=3D'font-size:10.0pt;font-family:Arial'><o:p>&nbsp;</o:p></span></fo=
nt></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Arial;mso-ansi-language:EN-US'>Can
somebody tell me where I can find the experimental crystal or molecular =
<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Arial;mso-ansi-language:EN-US'>stru=
cture
of the alkaloid solanidine ?<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Arial;mso-ansi-language:EN-US'><o:p=
>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Arial;mso-ansi-language:EN-US'>Than=
ks
in advance. Best regards,<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Arial;mso-ansi-language:EN-US'><o:p=
>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Arial;mso-ansi-language:EN-US'>&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
Daniel<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Arial;mso-ansi-language:EN-US'><o:p=
>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span =
style=3D'font-size:12.0pt;font-family:"Bookman Old =
Style"'>*****************************************************************=
****</span></font><o:p></o:p></p>

<div>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D4
face=3D"Bookman Old Style"><span =
style=3D'font-size:13.5pt;font-family:"Bookman Old =
Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Dr. Daniel
Glossman-Mitnik</span></font><o:p></o:p></p>

</div>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span =
style=3D'font-size:12.0pt;font-family:"Bookman Old =
Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;
Grupo&nbsp;QCOSMO - CIMAV</span></font><o:p></o:p></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span =
style=3D'font-size:12.0pt;font-family:"Bookman Old Style"'>Qu=EDmica
Computacional, Simulaci=F3n y Modelado =
Molecular</span></font><o:p></o:p></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span =
style=3D'font-size:12.0pt;font-family:"Bookman Old =
Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
</span></font><font face=3D"Bookman Old Style"><span lang=3DPT-BR =
style=3D'font-family:
"Bookman Old Style";mso-ansi-language:PT-BR'>Miguel de Cervantes 120 - =
Comp.
Ind. </span></font><font face=3D"Bookman Old Style"><span =
style=3D'font-family:
"Bookman Old Style"'>Chihuahua</span></font><o:p></o:p></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span =
style=3D'font-size:12.0pt;font-family:"Bookman Old =
Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Chihuahua,
Chih. 31109 - MEXICO</span></font><o:p></o:p></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span =
style=3D'font-size:12.0pt;font-family:"Bookman Old =
Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
&nbsp;Tel.: (52) 614 4391151&nbsp;&nbsp;&nbsp;&nbsp; FAX: (52) 614 =
4391130</span></font><o:p></o:p></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span =
style=3D'font-size:12.0pt;font-family:"Bookman Old =
Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
</span></font><font face=3D"Bookman Old Style"><span lang=3DFR =
style=3D'font-family:
"Bookman Old Style";mso-ansi-language:FR'>Part.: (52) 614
4987113&nbsp;&nbsp;&nbsp; Cel.: (52) 614 1635322</span></font><span =
lang=3DFR
style=3D'mso-ansi-language:FR'><o:p></o:p></span></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span lang=3DFR =
style=3D'font-size:12.0pt;font-family:
"Bookman Old =
Style";mso-ansi-language:FR'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
&nbsp;&nbsp; E-mail:&nbsp; </span></font><a
href=3D"mailto:daniel.glossman %x% cimav.edu.mx"><font face=3D"Bookman Old =
Style"><span
lang=3DFR style=3D'font-family:"Bookman Old =
Style";mso-ansi-language:FR'>daniel.glossman %x% cimav.edu.mx</span></font></=
a><span
lang=3DFR style=3D'mso-ansi-language:FR'><o:p></o:p></span></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span lang=3DFR =
style=3D'font-size:12.0pt;font-family:
"Bookman Old =
Style";mso-ansi-language:FR'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;
&nbsp;&nbsp;&nbsp;&nbsp;</span></font><a =
href=3D"mailto:dglossman %x% prodigy.net.mx"><font
face=3D"Bookman Old Style"><span style=3D'font-family:"Bookman Old =
Style"'>dglossman %x% prodigy.net.mx</span></font></a><o:p></o:p></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span =
style=3D'font-size:12.0pt;font-family:"Bookman Old =
Style"'>*****************************************************************=
****</span></font><o:p></o:p></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Times New Roman"><span =
style=3D'font-size:12.0pt'>&nbsp;<o:p></o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Times New Roman"><span =
style=3D'font-size:12.0pt'><o:p>&nbsp;</o:p></span></font></p>

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From chemistry-request@ccl.net Thu Jun 23 13:25:07 2005
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I checked the Cambridge Crystallographic database and found no entry for =
solanidine.  Perhaps the crystal structure of the compound has not been =
determined.

=20

Wayne E. Steinmetz

Carnegie Professor of Chemistry

Woodbadge Course Director

Chemistry Department

Pomona College

645 North College Avenue

Claremont, California 91711-6338

USA

phone: 1-909-621-8447

FAX: 1-909-707-7726

Email: wsteinmetz #%# pomona.edu

WWW: pages.pomona.edu/~wsteinmetz

=20

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request #%# ccl.net] On =
Behalf Of Dr. Daniel Glossman-Mitnik
Sent: Wednesday, June 22, 2005 11:57 AM
To: CHEMISTRY #%# ccl.net
Subject: CCL:Date: Wed, 22 Jun 2005 13:02:24 -0600

=20

Dear netters;

=20

Can somebody tell me where I can find the experimental crystal or =
molecular=20

structure of the alkaloid solanidine ?

=20

Thanks in advance. Best regards,

=20

                                                         Daniel

=20

*********************************************************************

                  Dr. Daniel Glossman-Mitnik

                          Grupo QCOSMO - CIMAV

Qu=EDmica Computacional, Simulaci=F3n y Modelado Molecular

        Miguel de Cervantes 120 - Comp. Ind. Chihuahua

                  Chihuahua, Chih. 31109 - MEXICO

        Tel.: (52) 614 4391151     FAX: (52) 614 4391130

        Part.: (52) 614 4987113    Cel.: (52) 614 1635322

           E-mail:  daniel.glossman #%# cimav.edu.mx =
<mailto:daniel.glossman #%# cimav.edu.mx>=20

                        dglossman #%# prodigy.net.mx =
<mailto:dglossman #%# prodigy.net.mx>=20

*********************************************************************

=20

=20


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<div class=3DSection1>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>I checked the Cambridge =
Crystallographic
database and found no entry for solanidine.=A0 Perhaps the crystal =
structure of
the compound has not been determined.</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>&nbsp;</span></font></p>

<div>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>Wayne E. =
Steinmetz</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>Carnegie Professor of =
Chemistry</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>Woodbadge Course =
Director</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>Chemistry =
Department</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
  10.0pt;font-family:Arial;color:navy'>Pomona</span></font><font =
size=3D2
 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
 color:navy'> </span></font><font size=3D2 color=3Dnavy =
face=3DArial><span
  =
style=3D'font-size:10.0pt;font-family:Arial;color:navy'>College</span></f=
ont></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
  10.0pt;font-family:Arial;color:navy'>645 North College =
Avenue</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
  10.0pt;font-family:Arial;color:navy'>Claremont</span></font><font =
size=3D2
 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
 color:navy'>, </span></font><font size=3D2 color=3Dnavy =
face=3DArial><span
  =
style=3D'font-size:10.0pt;font-family:Arial;color:navy'>California</span>=
</font><font
 size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial;
 color:navy'> </span></font><font size=3D2 color=3Dnavy =
face=3DArial><span
  =
style=3D'font-size:10.0pt;font-family:Arial;color:navy'>91711-6338</span>=
</font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
  10.0pt;font-family:Arial;color:navy'>USA</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>phone: =
1-909-621-8447</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>FAX: =
1-909-707-7726</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>Email: =
wsteinmetz #%# pomona.edu</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>WWW: =
pages.pomona.edu/~wsteinmetz</span></font></p>

</div>

<p class=3DMsoNormal><font size=3D2 color=3Dnavy face=3DArial><span =
style=3D'font-size:
10.0pt;font-family:Arial;color:navy'>&nbsp;</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DTahoma><span
style=3D'font-size:10.0pt;font-family:Tahoma'>-----Original =
Message-----<br>
<b><span style=3D'font-weight:bold'>From:</span></b> Computational =
Chemistry List
[mailto:chemistry-request #%# ccl.net] <b><span =
style=3D'font-weight:bold'>On Behalf
Of </span></b>Dr. Daniel Glossman-Mitnik<br>
<b><span style=3D'font-weight:bold'>Sent:</span></b> </span></font><font =
size=3D2 face=3DTahoma><span =
style=3D'font-size:10.0pt;font-family:Tahoma'>Wednesday, June
 22, 2005</span></font><font size=3D2 face=3DTahoma><span =
style=3D'font-size:10.0pt;
font-family:Tahoma'> </span></font><font size=3D2 face=3DTahoma><span
 style=3D'font-size:10.0pt;font-family:Tahoma'>11:57 =
AM</span></font><font
size=3D2 face=3DTahoma><span =
style=3D'font-size:10.0pt;font-family:Tahoma'><br>
<b><span style=3D'font-weight:bold'>To:</span></b> CHEMISTRY #%# ccl.net<br>
<b><span style=3D'font-weight:bold'>Subject:</span></b> CCL:Date: =
</span></font><font size=3D2 face=3DTahoma><span =
style=3D'font-size:10.0pt;font-family:Tahoma'>Wed, 22 Jun
 2005</span></font><font size=3D2 face=3DTahoma><span =
style=3D'font-size:10.0pt;
font-family:Tahoma'> </span></font><font size=3D2 face=3DTahoma><span
 =
style=3D'font-size:10.0pt;font-family:Tahoma'>13:02:24</span></font><font=

size=3D2 face=3DTahoma><span =
style=3D'font-size:10.0pt;font-family:Tahoma'> -0600</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Times New Roman"><span =
style=3D'font-size:12.0pt'>&nbsp;</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
lang=3DES style=3D'font-size:10.0pt;font-family:Arial'>Dear =
netters;</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
lang=3DES =
style=3D'font-size:10.0pt;font-family:Arial'>&nbsp;</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
style=3D'font-size:10.0pt;font-family:Arial'>Can somebody tell me where =
I can
find the experimental crystal or molecular </span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
style=3D'font-size:10.0pt;font-family:Arial'>structure of the alkaloid =
solanidine
?</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
style=3D'font-size:10.0pt;font-family:Arial'>&nbsp;</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
style=3D'font-size:10.0pt;font-family:Arial'>Thanks in advance. Best =
regards,</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
style=3D'font-size:10.0pt;font-family:Arial'>&nbsp;</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
style=3D'font-size:10.0pt;font-family:Arial'>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0
Daniel</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D2 =
face=3DArial><span
style=3D'font-size:10.0pt;font-family:Arial'>&nbsp;</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span lang=3DES =
style=3D'font-size:12.0pt;font-family:
"Bookman Old =
Style"'>*****************************************************************=
****</span></font></p>

<div>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D4
face=3D"Bookman Old Style"><span lang=3DES =
style=3D'font-size:13.5pt;font-family:
"Bookman Old Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Dr. Daniel
Glossman-Mitnik</span></font></p>

</div>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span lang=3DES =
style=3D'font-size:12.0pt;font-family:
"Bookman Old =
Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;
Grupo&nbsp;QCOSMO - CIMAV</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span lang=3DES =
style=3D'font-size:12.0pt;font-family:
"Bookman Old Style"'>Qu=EDmica Computacional, Simulaci=F3n y Modelado =
Molecular</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span lang=3DES =
style=3D'font-size:12.0pt;font-family:
"Bookman Old Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
</span></font><font
face=3D"Bookman Old Style"><span lang=3DPT-BR =
style=3D'font-family:"Bookman Old Style"'>Miguel
de Cervantes 120 - Comp. Ind. </span></font><font face=3D"Bookman Old =
Style"><span
lang=3DES style=3D'font-family:"Bookman Old =
Style"'>Chihuahua</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span lang=3DES =
style=3D'font-size:12.0pt;font-family:
"Bookman Old =
Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Chihuahua,
Chih. 31109 - MEXICO</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span lang=3DES =
style=3D'font-size:12.0pt;font-family:
"Bookman Old Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;Tel.: =
(52) 614
4391151&nbsp;&nbsp;&nbsp;&nbsp; FAX: (52) 614 4391130</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span lang=3DES =
style=3D'font-size:12.0pt;font-family:
"Bookman Old Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
</span></font><font
face=3D"Bookman Old Style"><span lang=3DFR style=3D'font-family:"Bookman =
Old Style"'>Part.:
(52) 614 4987113&nbsp;&nbsp;&nbsp; Cel.: (52) 614 =
1635322</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span lang=3DFR =
style=3D'font-size:12.0pt;font-family:
"Bookman Old Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
&nbsp;&nbsp;
E-mail:&nbsp; </span></font><span lang=3DES><a
href=3D"mailto:daniel.glossman #%# cimav.edu.mx"><font face=3D"Bookman Old =
Style"><span
lang=3DFR style=3D'font-family:"Bookman Old =
Style"'>daniel.glossman #%# cimav.edu.mx</span></font></a></span></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span lang=3DFR =
style=3D'font-size:12.0pt;font-family:
"Bookman Old Style"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;
&nbsp;&nbsp;&nbsp;&nbsp;</span></font><span lang=3DES><a
href=3D"mailto:dglossman #%# prodigy.net.mx"><font face=3D"Bookman Old =
Style"><span
style=3D'font-family:"Bookman Old =
Style"'>dglossman #%# prodigy.net.mx</span></font></a></span></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Bookman Old Style"><span lang=3DES =
style=3D'font-size:12.0pt;font-family:
"Bookman Old =
Style"'>*****************************************************************=
****</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Times New Roman"><span lang=3DES =
style=3D'font-size:12.0pt'>&nbsp;</span></font></p>

<p class=3DMsoNormal style=3D'margin-left:35.4pt'><font size=3D3
face=3D"Times New Roman"><span lang=3DES =
style=3D'font-size:12.0pt'>&nbsp;</span></font></p>

</div>

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