From owner-chemistry@ccl.net Thu Nov 24 13:14:00 2016 From: "=?GBK?B?ufm9qLar?= guojiandong13^-^mails.ucas.ac.cn" To: CCL Subject: CCL: which charge is suitable Message-Id: <-52512-161123221452-15451-0uNEXa0hfSZNMb8oMTJlUA{}server.ccl.net> X-Original-From: =?GBK?B?ufm9qLar?= Content-Type: multipart/alternative; boundary="----=_Part_271033_6242702.1479957277006" Date: Thu, 24 Nov 2016 11:14:37 +0800 (GMT+08:00) MIME-Version: 1.0 Sent to CCL by: =?GBK?B?ufm9qLar?= [guojiandong13]![mails.ucas.ac.cn] ------=_Part_271033_6242702.1479957277006 Content-Type: text/plain; charset=GBK Content-Transfer-Encoding: 7bit Dear researchers Recently, I conduct charge population analysis on transition metal during the pyrrole reductive elimination from transition metal. This reductive elimination process involves electron transfer between transition metal and pyrrole. I do not know which charge scheme is suitable for the process, such as Hirshfeld charge, NPA(natural population analysis) ,AIM. Would you like to give me some advice or some relating reading materials? Jiandong University of Chinese academy of sciences, Beijing,China ------=_Part_271033_6242702.1479957277006 Content-Type: text/html; charset=GBK Content-Transfer-Encoding: 7bit

Dear researchers
 Recently, I conduct charge population analysis on transition metal during the pyrrole reductive elimination from transition metal. This reductive elimination process involves electron transfer between transition metal and pyrrole. I do not know which charge scheme is suitable for the process, such as Hirshfeld charge, NPA(natural population analysis) ,AIM. Would you like to give me some advice or some relating reading materials?

Jiandong

University of Chinese academy of sciences, Beijing,China



------=_Part_271033_6242702.1479957277006-- From owner-chemistry@ccl.net Thu Nov 24 16:17:00 2016 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor . fluor.quimica.uniovi.es" To: CCL Subject: CCL: which charge is suitable Message-Id: <-52513-161124161316-24070-kQGwCfVIfGi4kzMk8bvzvg|server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=utf-8 Date: Thu, 24 Nov 2016 22:05:14 +0100 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor__fluor.quimica.uniovi.es] On Thu, Nov 24, 2016 at 11:14:37AM +0800, 郭建东 guojiandong13^-^mails.ucas.ac.cn wrote: > > > Dear researchers > Recently, I conduct charge population analysis on transition metal during the pyrrole reductive elimination from transition metal. This reductive elimination process involves electron transfer between transition metal and pyrrole. I do not know which charge scheme is suitable for the process, such as Hirshfeld charge, NPA(natural population analysis) ,AIM. Would you like to give me some advice or some relating reading materials? Jiandong, 1) AIM or QTAIM is *not* a population analysis, even thought AIM topological treatment of the electron density provides a value for the number of electrons residing in any atoms of a molecule or crystal. You must determine the type of method you want depending on the codes available an the computational resources at your hands. QTAIM is expensive, but it provides a framework for *every* property of your system. Population analysis can be particularly expensive using an analytical treatment of the density, but the Yu and Trinkle is very efficient in approaching numerically the problem from a grid of electron density values. Our critic2 code implements, for instance, the Yu-Trinkle algorithm as well as analytical treatments. Best, Dr. Víctor Luaña -- . . "De la cuna a la tumba es una escuela, por eso lo que llamas / `' \ problemas son lecciones." /(o)(o)\ (From the cradle to the grave life is a school, ...) /`. \/ .'\ -- Facundo Cabral, Cuna / '`'` \ | \'`'`/ | "When are we ready to learn something? Motivation is the | |'`'`| | Motivation is the most important step in education." \/`'`'`'\/ -- adapted from Adam Steltzner, 2016 (ElPaís) ==(((==)))==================================+=========================== ! Dr.Víctor Luaña, in silico chemist & prof. ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: ! ! phone: +34-985-103491 fax: +34-985-103125 ! +--------------------------------------------+ GroupPage: Articles: git-hub: From owner-chemistry@ccl.net Thu Nov 24 21:15:00 2016 From: "ZhiPeng Li 979170845(a)qq.com" To: CCL Subject: CCL: atomic charge Message-Id: <-52514-161124211331-21250-3kg3Lp2BqSr4ZpByN4Vbjg*server.ccl.net> X-Original-From: "ZhiPeng Li" <979170845(-)qq.com> Date: Thu, 24 Nov 2016 21:13:30 -0500 Sent to CCL by: "ZhiPeng Li" [979170845||qq.com] Dear Jiandong: As usual, the method of ADCH or NPA is recommended as general calculation of atomic charge. This is because the first mentioned of two (J.Theor.Comput.Chem.,11,163(2012)) is wonderful for dipole moment and electrostatic potential, and rationality is strong, but fail to be tesed more; moreover, NPA method is provided with universality. If the prediction of reaction sites or activity of molecules is the point you focoused on, Hirshfeld method is the best one you should consider first. I think you may be an Chinese student, so there is an detail discussion that is in Acta Phys. -Chim. Sin., 2012, 28(01): 1-18. by Dr.Tian Lu. Wish you successful! Li Zhi-Peng 2016-11-25 From owner-chemistry@ccl.net Thu Nov 24 23:52:00 2016 From: "priya garg gargp003]*[gmail.com" To: CCL Subject: CCL:G: which charge is suitable Message-Id: <-52515-161124230742-28783-Dh6jtSH7jJ41ge0pV7ARCw**server.ccl.net> X-Original-From: priya garg Content-Type: multipart/alternative; boundary=001a11c169dae8159a0542184239 Date: Thu, 24 Nov 2016 20:07:32 -0800 MIME-Version: 1.0 Sent to CCL by: priya garg [gargp003 : gmail.com] --001a11c169dae8159a0542184239 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Jiandong, Please tell me that whether AIM calculations can be performed on gaussian 09 or separate software is required for it? On Wed, Nov 23, 2016 at 7:14 PM, =E9=83=AD=E5=BB=BA=E4=B8=9C guojiandong13^= -^mails.ucas.ac.cn < owner-chemistry||ccl.net> wrote: > > > Dear researchers > Recently, I conduct charge population analysis on transition metal durin= g > the pyrrole reductive elimination from transition metal. This reductive > elimination process involves electron transfer between transition metal a= nd > pyrrole. I do not know which charge scheme is suitable for the process, > such as Hirshfeld charge, NPA(natural population analysis) ,AIM. Would yo= u > like to give me some advice or some relating reading materials? > > Jiandong > > University of Chinese academy of sciences, Beijing,China > > > > --001a11c169dae8159a0542184239 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Jiandong,
Please tell me that whether AIM calcula= tions can be performed on gaussian 09 or separate software is required for = it?

On= Wed, Nov 23, 2016 at 7:14 PM, =E9=83=AD=E5=BB=BA=E4=B8=9C guojiandong13^-^= mails.ucas.ac.cn = <owner-chem= istry||ccl.net> wrote:

<= br>Dear researchers
=C2=A0Recently, I conduct charge population analysis= on transition metal during the pyrrole reductive elimination from transiti= on metal. This reductive elimination process involves electron transfer bet= ween transition metal and pyrrole. I do not know which charge scheme is sui= table for the process, such as Hirshfeld charge, NPA(natural population ana= lysis) ,AIM. Would you like to give me some advice or some relating reading= materials?

Jiandong

University of Chinese academy of sciences, Beijing,China



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