From owner-chemistry@ccl.net  Thu Jun 22 02:17:22 1995
Received: from owl.und.ac.za  for TSHEHLA@che.und.ac.za
	by www.ccl.net (8.6.10/930601.1506) id CAA18370; Thu, 22 Jun 1995 02:14:40 -0400
Received: from Charon1.CC.und.ac.za by owl.und.ac.za with SMTP (PP) 
          id <25315-0@owl.und.ac.za>; Thu, 22 Jun 1995 08:14:26 +0200
Received: From STUD-AFF/WORKQUEUE by charon1.cc.und.ac.za via Charon-4.0A-VROOM 
          with IPX id 100.950622080228.1792; 22 Jun 95 08:14:24 -0200
Message-ID: <MAILQUEUE-101.950622080218.352@che.und.ac.za>
From: Tankiso Tshehla - PG <TSHEHLA@che.und.ac.za>
Organization: University of Natal - Durban
To: chemistry@ccl.net
Date: Thu, 22 Jun 1995 08:02:18 +0200 (SAST)
Subject: Mopac input file
Priority: normal
X-mailer: Pegasus Mail v3.22



Hi netters;

Can someone post me an example of mopac optimisation input file 
please. I need to test the output of the  mopac 7  from the ftpside
installed on HP UX .

Thanking you in advance?

T M Tshehla

From owner-chemistry@ccl.net  Thu Jun 22 08:17:26 1995
Received: from gw.srcc.msu.su  for qsar!beam!qsar.chem.msu.su!eugene@gamma.srcc.msu.su
	by www.ccl.net (8.6.10/930601.1506) id IAA21400; Thu, 22 Jun 1995 08:13:14 -0400
Received: from srcc.UUCP (uusrcc@localhost) by gw.srcc.msu.su (8.6.12/8.6.12) with UUCP id QAA13773 for chemistry@ccl.net; Thu, 22 Jun 1995 16:11:48 +0400
Received: by gamma.srcc.msu.su; Thu, 22 Jun 1995 15:04:06 +0400
Received: by qsar.chem.msu.su (dMail for DOS v1.23, 15Jun94);
          Wed, 21 Jun 1995 21:23:20 +0400
To: chemistry@ccl.net
Message-Id: <AB8M5wlWh4@qsar.chem.msu.su>
Organization: Lab. of Org.Synth., MSU
Date: Wed, 21 Jun 1995 21:23:20 +0400 (MSD)
From: "Eugene Radchenko" <eugene@qsar.chem.msu.su>
X-Mailer: dMail [Demos Mail for DOS v1.23]
Subject: Info req.: Methods & Principles in Medicinal Chemistry
Lines: 15


Dear CCLers,

By any chance, can someone please mail me the series programme and ordering
information for the book series:
  Methods and Principles in Medicinal Chemistry
published recently by the VCH Weinheim.

      Thank you for your attention                   Eugene
--
--------------------------------------------------------------------
Eugene V. Radchenko           Graduate Student in Computer Chemistry
E-mail: eugene@qsar.chem.msu.su                Fax: +7-(095)939-0290 
Ordinary mail:  Chair of Organic Chemistry, Department of Chemistry,
                      Moscow State University, 119899 Moscow, Russia
*****************  Disappearances are deceptive  *******************


From owner-chemistry@ccl.net  Thu Jun 22 08:24:23 1995
Received: from gw.srcc.msu.su  for qsar!qsar.chem.msu.su!eugene@gamma.srcc.msu.su
	by www.ccl.net (8.6.10/930601.1506) id IAA21397; Thu, 22 Jun 1995 08:13:10 -0400
Received: from srcc.UUCP (uusrcc@localhost) by gw.srcc.msu.su (8.6.12/8.6.12) with UUCP id QAA13775 for chemistry@ccl.net; Thu, 22 Jun 1995 16:11:50 +0400
Received: by gamma.srcc.msu.su; Thu, 22 Jun 1995 15:04:09 +0400
Received: by qsar.chem.msu.su (dMail for DOS v1.23, 15Jun94);
          Wed, 21 Jun 1995 21:33:42 +0400
To: chemistry@ccl.net
Message-Id: <ADsV5wlWh4@qsar.chem.msu.su>
Organization: Lab. of Org.Synth., MSU
Date: Wed, 21 Jun 1995 21:33:42 +0400 (MSD)
From: "Eugene Radchenko" <eugene@qsar.chem.msu.su>
X-Mailer: dMail [Demos Mail for DOS v1.23]
Subject: Opinions on the quantum charges ?
Lines: 23


Dear CCLers,

I would like to know what is the current opinion concerning the atomic
charges calculated by the quantum-chemical methods, especially for the
charged species. I mean their strong tendency to produce over-pronounced
charge separation. I might even try to reconcile myself with slight negative
charge on nitrogen in ammonium, but rather high POSITIVE charge on carbon
in (fluorinated) carbANIONS absolutely kills me.
I wonder whether it might actually be computational artifact induced by,
for instance, improper basis set selection or atom partitioning?

I would highly appreciate any comments on this problem. I will post the
summary of the responces if there would be any.

    Thank you in advance                 Eugene

--
--------------------------------------------------------------------
Eugene V. Radchenko           Graduate Student in Computer Chemistry
E-mail: eugene@qsar.chem.msu.su                Fax: +7-(095)939-0290 
Ordinary mail:  Chair of Organic Chemistry, Department of Chemistry,
                      Moscow State University, 119899 Moscow, Russia
*****************  Disappearances are deceptive  *******************


From owner-chemistry@ccl.net  Thu Jun 22 10:02:30 1995
Received: from condor.CC.UMontreal.CA  for leclerf@MEDCN.UMontreal.CA
	by www.ccl.net (8.6.10/930601.1506) id JAA24761; Thu, 22 Jun 1995 09:55:12 -0400
Received: from meds1.MEDCN.UMontreal.CA (meds1.MEDCN.UMontreal.CA [132.204.11.103]) by condor.CC.UMontreal.CA with ESMTP id JAA07324
  (8.6.11/IDA-1.6 for <chemistry@ccl.net>); Thu, 22 Jun 1995 09:54:19 -0400
Received: from med07.MEDCN.UMontreal.CA by meds1.MEDCN.UMontreal.CA (940816.SGI.8.6.9/5.17)
	id JAA17117; Thu, 22 Jun 1995 09:57:15 -0400
Received: by med07.MEDCN.UMontreal.CA (931110.SGI/5.17)
	id AA22742; Thu, 22 Jun 95 09:58:40 -0400
Date: Thu, 22 Jun 95 09:58:40 -0400
From: leclerf@MEDCN.UMontreal.CA (Leclerc Fabrice)
Message-Id: <9506220958.ZM22740@med07.MEDCN.UMontreal.CA>
X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail)
To: chemistry@ccl.net
Subject: ampicilin
Content-Type: text/plain; charset=us-ascii
Mime-Version: 1.0


Hi folks,

is there anybody that has the X-ray crystallographic structure of ampicilin, or
knows where I could find it (N.B.: it's not in the Cambridge Structural
Database).
Thanks,


-- 
 \  /\
  \/  \______________________________________
  /\                                      
 A--T       Fabrice Leclerc               
(----)      Departement de Biochimie
 G--C       Universite de Montreal        
  \/        C.P. 6128, succ. Centre-Ville 
  /\        Montreal, Quebec H3C 3J7      
 T--A       Canada
(----)      tel. +1 (514)343-6111 poste 5354
 C--G       fax. +1 (514)343-2210
  \/        leclerf@MEDCN.UMontreal.CA
  /\    _____________________________________
 /  \  /
     \/



From owner-chemistry@ccl.net  Thu Jun 22 11:02:29 1995
Received: from sun.ihep.ac.cn  for wangyq@sun.ihep.ac.cn
	by www.ccl.net (8.6.10/930601.1506) id KAA26365; Thu, 22 Jun 1995 10:54:37 -0400
Received: by sun.ihep.ac.cn (5.0/SMI-SVR4)
	id AA16023; Thu, 22 Jun 1995 22:45:28 --800
Date: Thu, 22 Jun 1995 22:45:28 +0900 (CDT)
From: wang yu quan <wangyq@sun.ihep.ac.cn>
X-Sender: wangyq@sun
To: "Goodin, Bill" <BGoodin@UNEX.UCLA.EDU>
Cc: "'List-Biomaterials'" <biomat-l@hearn.nic.surfnet.nl>,
        List-Biotechnology <biotech@umdd.umd.edu>,
        List-Biotechnology business <biz-biotech@netcom.com>,
        "'List-Computational chem2'" <chem-comp@mailbase.ac.uk>,
        List-Chemistry modeling <chem-mod@mailbase.ac.uk>,
        "'List-Chemical engineering'" <cheme-l@ulkyvm.louisville.edu>,
        List-Computational chemistry <chemistry@ccl.net>,
        List-Materials <materi-l@taunivm.tau.ac.il>,
        List-Materials synthesis <matls-l@psuvm.psu.edu>,
        List-Macromolecular engineerin <meddchem@cms.cc.wayne.edu>,
        List-Polymers <polymer@technion.technion.ac.il>,
        List-Polymer chemistry <polymerp@hearn.nic.surfnet.nl>,
        List-SAMPE <sampe-l@psuvm.psu.edu>,
        "Goodin, Bill" <BGoodin@UNEX.UCLA.EDU>
Subject: Chinese Biomedical Consultant
In-Reply-To: <199506210509.WAA18554@netcom19.netcom.com>
Message-Id: <Pine.SOL.3.91.950622224121.15854B-100000@sun>
Mime-Version: 1.0
Content-Type: TEXT/PLAIN; charset=US-ASCII
content-length: 1588



                BEST WAY TO CHINESE MARKET
                ==========================

                    CONS BIO-TECH
                     AVAILABLE NOW
                      AVAILABLE NOW
                       -------------  
                   ____________________________________
                  |                                    |
                  |        BEIJING CONS BIO-TECH       |
                  |    BIOMEDICAL CONSULTANT SERVICE   |
                  |                                    |
                   ==================================== 


        SERVICES INCLUDE:
        -----------------

        *  MATCHMAKER for Chinese & foreign enterprices

        *  REPORT of marketing analysis & potential evaluation

        *  PROJECT EVALUATION for investment in China

        *  ESTABLISHMENT of representative agency for foreign enterprices

        *  TECHNIQUE TRANSFER


        SUPPORTS & DATA RESOURCES
        -----------------------

        *  Ministry of Public Health

        *  Administration Bureau of Pharmaceutical Products

        *  Famous Hospitals in China
        
        *  Famous Professors in Chinese Academy of Sciences

        PLEASE CONTACT:
        ---------------

           Wang Yuquan
           Beijing Cons Bio-Tech Development Company
           9-702, An Wai Dong He Yan
           Dong Cheng District
           Beijing 100011
           P.R.China

           Tel/Fax: (86) 10-4252418
           Tel: (86) 10-2582244 ext 472
           E-mail: WANGYQ@sun.ihep.ac.cn
                   WANGYQ@bepc2.ihep.ac.cn




From owner-chemistry@ccl.net  Thu Jun 22 11:17:30 1995
Received: from che.udel.edu  for kotelyan@che.udel.edu
	by www.ccl.net (8.6.10/930601.1506) id LAA26643; Thu, 22 Jun 1995 11:06:53 -0400
Received: by che.udel.edu (AIX 3.2/UCB 5.64/4.03)
          id AA25185; Thu, 22 Jun 1995 11:01:04 -0400
Date: Thu, 22 Jun 1995 11:00:22 +22293638 (EDT)
From: Mike Kotelyanski <kotelyan@che.udel.edu>
Subject: Re: CCL:Opinions on the quantum charges ?
To: Eugene Radchenko <eugene@qsar.chem.msu.su>
Cc: chemistry@ccl.net
In-Reply-To: <ADsV5wlWh4@qsar.chem.msu.su>
Message-Id: <Pine.3.05.9506221119.I42778-b100000@che.udel.edu>
Mime-Version: 1.0
Content-Type: TEXT/PLAIN; charset=US-ASCII


This is very interesting question for me too, would be very
grateful for the summary
Mike

On Wed, 21 Jun 1995, Eugene Radchenko wrote:

> Dear CCLers,
> 
> I would like to know what is the current opinion concerning the atomic
> charges calculated by the quantum-chemical methods, especially for the
> charged species. I mean their strong tendency to produce over-pronounced
> charge separation. I might even try to reconcile myself with slight negative
> charge on nitrogen in ammonium, but rather high POSITIVE charge on carbon
> in (fluorinated) carbANIONS absolutely kills me.
> I wonder whether it might actually be computational artifact induced by,
> for instance, improper basis set selection or atom partitioning?
> 
> I would highly appreciate any comments on this problem. I will post the
> summary of the responces if there would be any.
> 
>     Thank you in advance                 Eugene
> 
> --
> --------------------------------------------------------------------
> Eugene V. Radchenko           Graduate Student in Computer Chemistry
> E-mail: eugene@qsar.chem.msu.su                Fax: +7-(095)939-0290 
> Ordinary mail:  Chair of Organic Chemistry, Department of Chemistry,
>                       Moscow State University, 119899 Moscow, Russia
> *****************  Disappearances are deceptive  *******************
> 
> 
> -------This is added Automatically by the Software--------
> -- Original Sender Envelope Address: owner-chemistry@ccl.net
> -- Original Sender From: Address: eugene@qsar.chem.msu.su
> CHEMISTRY@ccl.net -- everyone     | CHEMISTRY-REQUEST@ccl.net -- coordinator
> MAILSERV@ccl.net: HELP CHEMISTRY  | Gopher: www.ccl.net 73
> Anon. ftp www.ccl.net     | CHEMISTRY-SEARCH@ccl.net -- archive search
> http://www.ccl.net/chemistry.html |     for info send: HELP SEARCH to MAILSERV
> 



From owner-chemistry@ccl.net  Thu Jun 22 13:32:31 1995
Received: from wn1.sci.kun.nl  for gertvh@sci.kun.nl
	by www.ccl.net (8.6.10/930601.1506) id NAA29611; Thu, 22 Jun 1995 13:18:29 -0400
Received: from mlfsilly.sci.kun.nl by wn1.sci.kun.nl via mlfsilly.sci.kun.nl [131.174.81.1] with ESMTP 
	id TAA20414 (8.6.10/2.11) for <@wn1.sci.kun.nl:chemistry@ccl.net>; Thu, 22 Jun 1995 19:18:27 +0200
Received: by mlfsilly.sci.kun.nl (940816.SGI.8.6.9/940406.SGI.AUTO)
	for chemistry@ccl.net id TAA13778; Thu, 22 Jun 1995 19:33:28 +0200
From: "Gert von Helden" <gertvh@sci.kun.nl>
Message-Id: <9506221933.ZM13776@mlfsilly.sci.kun.nl>
Date: Thu, 22 Jun 1995 19:33:24 -0600
X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail)
To: chemistry@ccl.net
Subject: Franck-Condon factors for polyatomics
Mime-Version: 1.0
Content-Type: text/plain; charset=us-ascii



Hi,
I wonder if someone out there has a program to calculate Franck-Condon factors
for polyatomic molecules. I have seen a few papers about this topic but
I do not want to code many many pages of matrix algebra.

Thanks,  Gert

-- 

Gert von Helden  
Dept. of molecular and Laser Physics, University of Nijmegen, Netherlands
e-mail: gertvh@sci.kun.nl, phone: (+31) 80 652179, fax: (+31) 80 653311


From owner-chemistry@ccl.net  Thu Jun 22 13:47:31 1995
Received: from condor.CC.UMontreal.CA  for siroiss@CERCA.UMontreal.CA
	by www.ccl.net (8.6.10/930601.1506) id NAA29639; Thu, 22 Jun 1995 13:20:39 -0400
From: <siroiss@CERCA.UMontreal.CA>
Received: from balzac.CERCA.UMontreal.CA (balzac.CERCA.UMontreal.CA [132.204.150.21]) by condor.CC.UMontreal.CA with ESMTP id NAA12831
  (8.6.11/IDA-1.6 for <chemistry@ccl.net>); Thu, 22 Jun 1995 13:19:43 -0400
Received: from pellan.CERCA.UMontreal.CA by balzac.CERCA.UMontreal.CA (950215.SGI.8.6.10/5.17)
	id NAA13362; Thu, 22 Jun 1995 13:20:04 -0400
Received: by pellan.CERCA.UMontreal.CA (8.6.10/5.17)
	id NAA06176; Thu, 22 Jun 1995 13:20:03 -0400
Message-Id: <199506221720.NAA06176@pellan.CERCA.UMontreal.CA>
Subject: PROTEST AGAINST PUBLICITY
To: chemistry@ccl.net
Date: Thu, 22 Jun 1995 13:20:02 -0400 (EDT)
X-Mailer: ELM [version 2.4 PL23]
MIME-Version: 1.0
Content-Type: text/plain; charset=US-ASCII
Content-Transfer-Encoding: 7bit
Content-Length: 1401      



Je suis personnellement outrage par 
la publicite recente envoyee sur le CCL

PROTESTATION AGAINST PUBLICITY

Here is an example of what can happens in a near future if 
we don't stop this type of advertizing now


                BEST WAY TO St. Clin CLin Market
                ==========================

                 Los-CONS BIO-TECH
                     AVAILABLE NOW
                                                                   
                  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
                  |St. Clin-CLin Los-CONS BIO-TECH     |
                  |    BIOMEDICAL CONSULTANT SERVICE   |
                  |                                    |
                   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 


        SERVICES INCLUDE:
        -----------------

        *  MATCHMAKER for St. Clin-Clinois & foreign enterprices

        *  PROJECT EVALUATION for investment in St. Clin Clin 


        SUPPORTS & DATA RESOURCES
        -----------------------

        *  Famous Hospitals in St. Ambroise de la Parade
        
        *  Famous Professors in Chibougimi Academy of Sciences

        PLEASE CONTACT:
        ---------------

           Suzanne La-Newfie
           St. Clin Clin Los-Cons Bio-Tech Development Company
           666, rang des Moineaux 
           Les feuilles d'Erables 
           St. Clin-Clin  101010
           P.R. A-Miami de la Petarade 



From owner-chemistry@ccl.net  Thu Jun 22 14:17:31 1995
Received: from mail.ucsd.edu  for itsigeln@chem.UCSD.EDU
	by www.ccl.net (8.6.10/930601.1506) id OAA00696; Thu, 22 Jun 1995 14:08:23 -0400
Received: from chem.chem.ucsd.edu by mail.ucsd.edu; id LAA22307
	sendmail 8.6.12/UCSD-2.2-sun via SMTP
	Thu, 22 Jun 1995 11:08:18 -0700 for <CHEMISTRY@ccl.net>
Received: by chem.chem.ucsd.edu (5.51)
	id AA29771; Thu, 22 Jun 95 10:43:14 PDT
Received: by chemod0.ucsd.edu (931110.SGI)
	id AA19100; Thu, 22 Jun 95 10:47:09 -0700
Date: Thu, 22 Jun 95 10:47:09 -0700
From: itsigeln@chem.UCSD.EDU (Igor Tsigelny)
Message-Id: <9506221747.AA19100@chemod0.ucsd.edu>
To: CHEMISTRY@ccl.net
Subject: corticosteron and hydrocortisone



I try to find the structures of corticosteron and hydrocortisone (cortisol).
Most databases available to me did not have them. Can you give some ideas
where these structures could be find?
------------------------------------------------
IGOR TSIGELNY Ph.D.
itsigeln@ucsd.edu


From owner-chemistry@ccl.net  Thu Jun 22 14:32:36 1995
Received: from slaughterhouse.niehs.nih.gov  for hlee@slaughterhouse.niehs.nih.gov
	by www.ccl.net (8.6.10/930601.1506) id OAA00889; Thu, 22 Jun 1995 14:19:45 -0400
Received: by slaughterhouse.niehs.nih.gov (931110.SGI/911001.SGI)
	for CHEMISTRY@ccl.net id AA18714; Thu, 22 Jun 95 14:15:29 -0400
From: "Dr. Hsing Lee" <hlee@slaughterhouse.niehs.nih.gov>
Message-Id: <9506221415.ZM18712@slaughterhouse.niehs.nih.gov>
Date: Thu, 22 Jun 1995 14:15:15 -0400
In-Reply-To: <siroiss@CERCA.UMontreal.CA>
        "CCL:PROTEST AGAINST PUBLICITY" (Jun 22,  1:20pm)
References: <199506221720.NAA06176@pellan.CERCA.UMontreal.CA>
X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail)
To: CHEMISTRY@ccl.net
Subject: Re: CCL:PROTEST AGAINST PUBLICITY
Content-Type: text/plain; charset=us-ascii
Mime-Version: 1.0


A protest taken in this formmat is even less appropriate than the
original.
On Jun 22,  1:20pm, <siroiss@CERCA.UMontreal.CA> wrote:
> Subject: CCL:PROTEST AGAINST PUBLICITY
>
> Je suis personnellement outrage par
> la publicite recente envoyee sur le CCL
>
> PROTESTATION AGAINST PUBLICITY
>
> Here is an example of what can happens in a near future if
> we don't stop this type of advertizing now
>
>
>                 BEST WAY TO St. Clin CLin Market
>                 ==========================
>
>                  Los-CONS BIO-TECH
>                      AVAILABLE NOW
>
>                   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>                   |St. Clin-CLin Los-CONS BIO-TECH     |
>                   |    BIOMEDICAL CONSULTANT SERVICE   |
>                   |                                    |
>                    %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>         SERVICES INCLUDE:
>         -----------------
>
>         *  MATCHMAKER for St. Clin-Clinois & foreign enterprices
>
>         *  PROJECT EVALUATION for investment in St. Clin Clin
>
>
>         SUPPORTS & DATA RESOURCES
>         -----------------------
>
>         *  Famous Hospitals in St. Ambroise de la Parade
>
>         *  Famous Professors in Chibougimi Academy of Sciences
>
>         PLEASE CONTACT:
>         ---------------
>
>            Suzanne La-Newfie
>            St. Clin Clin Los-Cons Bio-Tech Development Company
>            666, rang des Moineaux
>            Les feuilles d'Erables
>            St. Clin-Clin  101010
>            P.R. A-Miami de la Petarade



From owner-chemistry@ccl.net Mon Jun 19 09:29:00 1995
Received: from CHEMNA.DICHI.UNINA.IT  for CAVALLO@CHEMNA.DICHI.UNINA.IT
	by www.ccl.net (8.6.10/930601.1506) id JAA15670; Mon, 19 Jun 1995 09:28:37 -0400
From: <CAVALLO@CHEMNA.DICHI.UNINA.IT>
Received: from CHEMNA.DICHI.UNINA.IT by CHEMNA.DICHI.UNINA.IT
 (PMDF V4.3-10 #3559) id <01HRW7JU4STC000344@CHEMNA.DICHI.UNINA.IT>; Mon,
 19 Jun 1995 15:28:51 +0100 (CET)
Date: Mon, 19 Jun 1995 15:28:50 +0100 (CET)
Subject: Allyl & transition metals
To: chemistry@ccl.net
Message-id: <01HRW8FXSPUQ000344@CHEMNA.DICHI.UNINA.IT>




Dear Netters,
   
I am going to study the coordination of allyl groups to transition metals,
in particular, the syn anti isomerism by using quantum-mechanical methods. 
At a first glance, I didn't find a lot of references on the subject, 
and most of them quite old. 

Does anybody know any fresh reference on the subject ?

Thanks

Dr. Luigi Cavallo
Department Of Chemistry
University Of Naples
Naples Italy
EMail cavallo@chemna.dichi.unina.it


From owner-chemistry@ccl.net  Thu Jun 22 15:47:33 1995
Received: from alchemy.chem.utoronto.ca  for elewars@alchemy.chem.utoronto.ca
	by www.ccl.net (8.6.10/930601.1506) id PAA02892; Thu, 22 Jun 1995 15:41:13 -0400
Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.10/8.6.10) id PAA24067 for chemistry@ccl.net; Thu, 22 Jun 1995 15:41:12 -0400
Date: Thu, 22 Jun 1995 15:41:12 -0400
From: "E. Lewars" <elewars@alchemy.chem.utoronto.ca>
Message-Id: <199506221941.PAA24067@alchemy.chem.utoronto.ca>
To: chemistry@ccl.net
Subject: QM CHARGES


There was a question about QM charges and fluorocarbanions reccently.
Some of these species were said to show a positive C, and the question of the
reliability of quantum mechnically calc charges arose.
  There seems to be no one, right way to calc charges on atoms in molecules,
and these charges evidently can't be measured ("are not QM observables") --
but see Pearlman and Kim, J Mol Biol 211 p 171 (1990).
General refs to calculating charges:
Wiberg et al, J Comp Chem 14 p1504 (1993)
Basis set dependence:
Rodrigues et al, J Comp Chem 14 p922 (1993)
Other refs:

JACS 107 p1829 (1985)
JACS 113 p 5203 (1991)
JACS 115 p614 (1993)
JACS 115 p1084 (1993)
JACS 116 p6812 (1994)
J Comp Chem 14 p530 (1993)
J Comp Chem 14  799 (1993)
J Comp Chem 15  200 (1994)
Rev in Comp Chem II, 219 (1991)

I did a few calcs on some fluorocarbanions: the electrostatic potential charges
look very reasonable, and hardly change with the basis:

H-F level              CH3-              F-CH2-               F-CH-F-
charge on
C  3-21G/6-31G*     -1.53/-1.43       -1.07/-1.03           -0.70/-0.71
F    " / "            -----           -0.26/-0.27           -0.24/-0.22
H    " / "          0.18/0.14          0.17/0.15             0.17/0.15






From owner-chemistry@ccl.net  Thu Jun 22 16:33:48 1995
Received: from ENH.NIST.GOV  for IRIKURA@ENH.NIST.GOV
	by www.ccl.net (8.6.10/930601.1506) id QAA04171; Thu, 22 Jun 1995 16:25:39 -0400
From: <IRIKURA@ENH.NIST.GOV>
Received: from ENH.NIST.GOV by ENH.NIST.GOV (PMDF V4.2-13 #4653) id
 <01HS0G7L5KR4001F8H@ENH.NIST.GOV>; Thu, 22 Jun 1995 16:24:05 EST
Date: Thu, 22 Jun 1995 16:24:05 -0500 (EST)
Subject: References for MOPAC 6.0 and AMPAC 2.10 ?
To: chemistry@ccl.net
Message-id: <01HS0G7LEOOI001F8H@ENH.NIST.GOV>
X-PS-Qualifiers: /LEFT_MARGIN=6/SIZE=11
X-VMS-To: IN%"chemistry@ccl.net"
X-VMS-Cc: IRIKURA
MIME-version: 1.0
Content-type: TEXT/PLAIN; CHARSET=US-ASCII
Content-transfer-encoding: 7BIT


A vanished collaborator has left me some results computed using MOPAC 6.0
and AMPAC 2.10.  I would be grateful for the proper citations to use for
these programs.

Thanks for any help!

Karl Irikura
irikura@enh.nist.gov

From owner-chemistry@ccl.net  Thu Jun 22 20:32:36 1995
Received: from auric.chem.csiro.au  for D.Winkler@chem.csiro.au
	by www.ccl.net (8.6.10/930601.1506) id UAA07689; Thu, 22 Jun 1995 20:21:32 -0400
Received: from [138.194.40.148] (mac-40148.chem.csiro.au) by auric.chem.csiro.au with SMTP id AA05960
  (5.67b/IDA-1.5 for chemistry@ccl.net); Fri, 23 Jun 1995 10:19:15 +1000
X-Sender: win097@auric.chem.csiro.au
Message-Id: <v0211010eac0fb87041cc@[138.194.40.148]>
Mime-Version: 1.0
Content-Type: text/plain; charset="us-ascii"
Date: Fri, 23 Jun 1995 10:21:25 +1000
To: chemistry@ccl.net, chminf-l@iubvm.ucs.indiana.edu
From: D.Winkler@chem.csiro.au (Dr. Dave Winkler)
Subject: Software for cluster analysis


Hi, Netters,

Can anyone suggest software for conducting cluster analysis which runs on a
Macintosh (first preference) or SGI?  It would be nice if the software was
also freeware or shareware and if it allowed drawing of dendrograms.  The
only package I've tried is MacDendro, but it is not well described in the
manual and hard to use (for me anyway).  I've also had a few crashes on my
Mac IIfx when using it.  I'll summarize if there are sufficient responses.


Cheers,

Dave

Dr. David A. Winkler                            Voice: 61-3-542-2244
Principal Research Scientist                    Fax:   61-3-543-8160
CSIRO Division of Chemicals and Polymers        CSIRO: http://www.csiro.au
Private Bag 10,Rosebank MDC, Clayton, Australia       http://www.chem.csiro.au




From owner-chemistry@ccl.net  Thu Jun 22 21:02:36 1995
Received: from nogakubu.agr.kyushu-u.ac.jp  for ahirasim@agr.kyushu-u.ac.jp
	by www.ccl.net (8.6.10/930601.1506) id UAA07961; Thu, 22 Jun 1995 20:49:42 -0400
Received: from [133.5.200.49] (pestic3.ach.agr.kyushu-u.ac.jp [133.5.200.49]) by nogakubu.agr.kyushu-u.ac.jp (8.6.9+2.4W/3.4Wbeta3) with SMTP id JAA02094 for <chemistry@ccl.net>; Fri, 23 Jun 1995 09:50:39 +0900
Message-Id: <199506230050.JAA02094@nogakubu.agr.kyushu-u.ac.jp>
Date: Fri, 23 Jun 1995 09:53:46 +0900
To: chemistry@ccl.net
From: ahirasim@agr.kyushu-u.ac.jp (Akinori Hirashima)
X-Sender: ahirasim@nogakubu.agr.kyushu-u.ac.jp
Subject: CCL:GC-MS measurement of juvenile hormone
Return-Receipt-To: ahirasim@agr.kyushu-u.ac.jp
MIME-Version: 1.0
Content-Type: text/plain; charset=iso-2022-jp
X-Mailer: Eudora-J(1.3.8.5-J13)


Dear Netters:

I am going to try the measurement of juvenile hormone in insects using GC-MS. 
At a first glance, I didn't find a lot of references on the subject, 
and most of them quite old [J. Chromatog.204, 231(1981)]. 

Does anybody know any fresh reference on the subject ?

Thanks



====================================
        $BJ?Eg!!L@K!(B (Akinori Hirashima)$B!!!!!!!!!!!!!!!!!!!!!!!!!!!!(B
        $B6e=#Bg3XG@3XItG@7]2J3X2J!!!!!!(B
        $B")(B812-81$B!!J!2,;TEl6hH":j(B6-10-1$B!!!!!!!!!!!!!!!!!!(B
        Department of Agricultural Chemistry
        Kyushu University
        Fukuoka 812-81, Japan
        Phone: (+81) 092 - 641 - 1101 ext. 6205$B!!(B 
        Fax:  (+81) 092 - 632 - 1960
        E-Mail: ahirasim@agr.kyushu-u.ac.jp 
=====================================


