From chemistry-request@ccl.net Wed Jun  1 03:21:40 2005
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From: Wai-To Chan <chan..at..curl.gkcl.yorku.ca>
Message-Id: <200506010706.j5176qZ13341..at..curl.gkcl.yorku.ca>
Subject: Re: Radical Dimerization 
To: chemistry..at..ccl.net
Date: Wed, 1 Jun 2005 03:06:51 -0400 (EDT)
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<<<<<<<<<<<<<<<<
Hello,CCLers
I want to study theoretically the Radical Dimerization
of some monomers; I would like to know, in
particularly, why some dimizations is not acceble (we
can not build the polymer from this monomers). My
question is: what are the properties (total energy,
spin density, charge density  ), that I should
calculate, in order to answer on this problem?  
Best regard 
may abdelghani
>>>>>>>>>>>>>>>

   I assume the monomers you study are odd-electron radicals. 
  
   Combination of two radicals to form a dimer sounds like the termination step 
in a free radical polymerization systems. If two radical
monomers form a closed-shell dimer then I cannot figure how a polymer is formed.

    When you said 'dimerization is not *acceptable*' did you mean that 
dimerization is not desired for the purpose of the synthesis of a 
polymer or did you mean you cannot build a polymer because the 
radical monomers fail to dimerize? 

   In certain areas of molecular engineering radical monomers are used 
in the synthesis of organic/inorganic conductor and molecular magnets.
That is the only type of systems for which radical dimerization is 
an important issue I can think of. More details
about the subject of your study may help you getting some useful
hints for your investigation. 

Wai-To Chan


From chemistry-request@ccl.net Wed Jun  1 09:55:41 2005
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From: "Sandeep, , Kumar" <kumarsan<<at>>jhu.edu>
To: chemistry<<at>>ccl.net
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Subject: W:Benzene phosphinic acid
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Dear CCL members: 

I would appreciate it very much if anyone could point me to a reference or tell me the pKa(s) for benzene phsophinic acid. 

Yours sincerely, 
Sandeep Kumar

Dr. Sandeep Kumar
Johns Hopkins University Dept. of Biology, 
Mudd Hall 106, 3400 N. Charles Street, 
Baltimore, MD 21218, USA. 
Phone: 410-516-8433
Fax: 410-516-6469
Email: kumarsan<<at>>jhu.edu


From chemistry-request@ccl.net Wed Jun  1 04:36:10 2005
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From: "Alireza, , Salimi" <salimi_ali2002<<at>>yahoo.com>
To: chemistry<<at>>ccl.net
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Subject: W:Semiempirical 
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Dear CCLers 

I am student in Iran, I use G98 for semiempirical calculations about large structures of polyoxometalates.
But I have a problem when use any method of semiempirical methods.
My compound has W, P, O atoms and appear error mesage when use any method.
I want to know, Can I use any method of semiempirical methods for this structure ?

Thanks a lot for your attention.

Sincerely
A. R. Salimi

E-Mail:salimi_ali2002<<at>>yahoo.com
Tel: +985118446954
   


From chemistry-request@ccl.net Wed Jun  1 07:26:46 2005
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From: "Martijn, , Zwijnenburg" <m.a.zwijnenburg|at|tnw.tudelft.nl>
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Subject: W:Local Point Group
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Hi,

I'm looking for a program that can calculate/determine the local point group of an atom in a periodic unit-cell. I'm aware that routines to do this are implemented in several periodic quantum mechanical codes but ideally I'm looking for a stand alone viewer-like program that can be run in the fore- rather than the background. I hope somebody on the list can point me in the direction of a code.

Many thanks in advance,

Martijn Zwijnenburg
Davy Faraday Research Laboratory
Royal Institution of Great Britain 


From chemistry-request@ccl.net Wed Jun  1 06:00:57 2005
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From: DE BRUIN Theodorus <theodorus.DE-BRUIN|at|ifp.fr>
To: "'Christophe Biot'" <cbiot|at|ulb.ac.be>,
        "'chemistry|at|ccl.net'" <chemistry|at|ccl.net>
Subject: RE: X3LYP and G03
Date: Wed, 1 Jun 2005 11:09:44 +0200 
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Hi Christophe,

I don't think that this is possible in G03. 
As far as I know, you cannot specify in Gaussian 03 the use of two
functionals that describe the non-local exchange. X3LYP contains both B88
and PW91: 
0.218 Ex (HF) + 0.782 Ex (Slater) + 0.542 Ex (B88) + 0.167 Ex (PW91) + 0.129
Ec (VWN) + 0.871 Ec (LYP).

For your information, Jaguar (Schrvdinger Inc) has implemented this
functinonal.

Kind regards,
Theo
--------
Theodorus de Bruin
Institut Frangais du Pitrole
Direction Chimie et Physico-Chimie Appliquies
Dipartement Thermodynamique et Modilisation Moliculaire
1 & 4 Avenue de bois Priau
92852 Rueil-Malmaison Cedex
Tel: +33 (0)1.47.52.54.38
Fax: +33 (0)1.47.52.70.58 

 
  Seul celui qui ne cherche pas,
  est s{r de ne pas se tromper.

              A. Einstein




> -----Message d'origine-----
> De : Christophe Biot [mailto:cbiot|at|ulb.ac.be]
> Envoyi : mardi 31 mai 2005 13:19
> @ : chemistry|at|ccl.net
> Objet : CCL:X3LYP and G03
> 
> 
> Dear CCL members,
> 
> In order to study non covalent interactions, we would like to 
> use the newly defined hybrid functional named X3LYP. X3LYP is 
> the extended hybrid functional combined with Lee Yang Parr 
> correlation functional.
> 
> Please could you tell us how to parameterised Gaussian 03 to do that?
> 
> Regards.
> 
> Christophe
> 
> ****************************************
> BIOT Christophe
> ENSCL - Ecole Nationale Supirieure de Chimie de Lille
> Citi Scientifique, Bbtiment C7 - BP 108
> 59652 Villeneuve d'Ascq Cedex
> France
> Phone: +33 (0)32043 4893
> fax: +33 (0)32043 6585
> ****************************************
> 
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From chemistry-request@ccl.net Wed Jun  1 08:06:07 2005
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Date: Wed, 1 Jun 2005 04:06:01 -0700 (PDT)
From: daxesh patel <daxesh3482<<at>>yahoo.com>
Subject: QSAR
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Hello all,

I am Daxesh Patel from banaras Hindu university, India
and working on QSAR without any guidance for thesis
work. Anybody can send me effective link or thesis
that can help me to do my work easily for practicing
and writing the thesis.

Please consider me as a new guy in computational
chemistry and help me.


Thanking you

DAXESH PATEL

Department of Pharmaceutics
Institute of Technology
Banaras Hindu University
Varanasi-221005
India
Mobile no :  91-9935464576


		
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From chemistry-request@ccl.net Wed Jun  1 14:02:05 2005
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Dear CCL'ers,
I'd like to ask you for your help. Does anybody out there know  the 
general kinetic equations for following systems (or where can I find 
them ) ? Thank you very much.
Regards,
Stan
Dear CCL'ers, I'd like to ask you for your help. Does anybody out there 
know the general kinetic equations for following systems (or where can I 
find them ) ? Thank you very much.

-- 
Stanislav Ivan
University of Basel
Chemistry Department
St.Johanns-Ring 14
4056 Basel
Switzerland

Tel.: +41 61 267 11 44


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<html>
<head>
  <meta content="text/html;charset=ISO-8859-1" http-equiv="Content-Type">
  <title></title>
</head>
<body bgcolor="#ffffff" text="#000000">
Dear CCL'ers,<br>
I'd like to ask you for your help. Does anybody out there know&nbsp; the
general kinetic equations for following systems (or where can I find
them ) ? Thank you very much.<br>
Regards,<br>
Stan<br>
<img
 alt="Dear CCL'ers, I'd like to ask you for your help. Does anybody out there know  the general kinetic equations for following systems (or where can I find them ) ? Thank you very much."
 src="cid:part1.03050700.00080404 !=! unibas.ch" height="384" width="512"><br>
<pre class="moz-signature" cols="72">-- 
Stanislav Ivan
University of Basel
Chemistry Department
St.Johanns-Ring 14
4056 Basel
Switzerland

Tel.: +41 61 267 11 44</pre>
</body>
</html>

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