From owner-chemistry@ccl.net Tue Jul 21 02:42:01 2020 From: "Marcel Swart marcel.swart : gmail.com" To: CCL Subject: CCL: Charge deomposition Message-Id: <-54145-200721024126-4602-oG9eVktNwhCV4hKQD8qQ+w**server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_70183F53-3690-4D8B-BB95-958BA2B4FD54" Date: Tue, 21 Jul 2020 08:41:17 +0200 Mime-Version: 1.0 (Mac OS X Mail 13.4 \(3608.80.23.2.2\)) Sent to CCL by: Marcel Swart [marcel.swart(a)gmail.com] --Apple-Mail=_70183F53-3690-4D8B-BB95-958BA2B4FD54 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Sir, I have to calculate charge decomposition of C6H5Cl using Multiwfn. = For the total molecule charge is 0 with multiplicity 1. Now what will be = the charge and multiplicity for "C6H5" fragment and "Cl" fragment.=20 Waiting for response. Partha. > The charge for cationic and anionic fragments is +1 and -1, = respectively. The spin multiplicity for both ion is 2 (doublet) > Velu Arjuanan No. Certainly not. You can choose to do heterolytic or homolytic = pathway. Heterolytic dissociation (leads to fragments with multiplicity 1): [C6H5](+) + [Cl](-) Homolytic dissociation (leads to fragments with multiplicity 2, = radicals): [C6H5](=E2=80=A2) + [Cl](=E2=80=A2) The difference is in the details. In the heterolytic dissociation you = assume that the bond (shared electron pair) goes with the chloride (good = assumption, especially in solution). In homolytic dissociation you assume that the = bond is cut in half and each fragment retains one electron (radical on both = fragments). Marcel Swart FRSC FYAE, Prof. Dr. ICREA Research Professor at University of Girona Director of Institut de Qu=C3=ADmica Computacional i Cat=C3=A0lisi Univ. Girona, Campus Montilivi (Ci=C3=A8ncies) c/ Maria Aur=C3=A8lia Capmany i Farn=C3=A9s, 69 17003 Girona, Spain www.marcelswart.eu marcel.swart%x%gmail.com vCard addressbook://www.marcelswart.eu/MSwart.vcf = --Apple-Mail=_70183F53-3690-4D8B-BB95-958BA2B4FD54 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8
Sir, I have = to calculate charge decomposition of C6H5Cl using Multiwfn. For the = total molecule charge is 0 with multiplicity 1. Now what will be the = charge and multiplicity for "C6H5" fragment and "Cl" = fragment. 
Waiting for response.
Partha.

> The charge for cationic and anionic fragments is +1 and = -1, respectively. The spin multiplicity for both ion is 2 (doublet)
> Velu Arjuanan

No. Certainly not. You can choose to do heterolytic or = homolytic pathway.

Heterolytic dissociation (leads to fragments with = multiplicity 1):
[C6H5](+)  +  [Cl](-)

Homolytic dissociation (leads to fragments with multiplicity = 2, radicals):
[C6H5](=E2=80=A2)   +   = [Cl](=E2=80=A2)

The = difference is in the details. In the heterolytic dissociation you = assume
that the bond (shared electron = pair) goes with the chloride (good assumption,
especially in solution). In = homolytic dissociation you assume that the bond
is cut in half and each fragment = retains one electron (radical on both fragments).


Marcel Swart FRSC FYAE, Prof. Dr.
ICREA Research Professor at = University of Girona
Director of = Institut de Qu=C3=ADmica Computacional i Cat=C3=A0lisi

Univ. Girona, Campus Montilivi = (Ci=C3=A8ncies)
c/ Maria Aur=C3=A8lia Capmany i = Farn=C3=A9s, 69
17003 Girona, = Spain

www.marcelswart.eu
marcel.swart%x%gmail.com

vCard
addressbook://www.marcelswart.eu/MSwart.vcf


= --Apple-Mail=_70183F53-3690-4D8B-BB95-958BA2B4FD54-- From owner-chemistry@ccl.net Tue Jul 21 03:16:01 2020 From: "Tian Lu sobereva-*-sina.com" To: CCL Subject: CCL: Charge deomposition Message-Id: <-54146-200721024149-4663-IzP3ZEMbqr/lzbUkLbIBkA . server.ccl.net> X-Original-From: "Tian Lu" Date: Tue, 21 Jul 2020 02:41:46 -0400 Sent to CCL by: "Tian Lu" [sobereva%a%sina.com] Dear Partha, Result of charge decompositiona analysis (CDA) is dependent of choice of reference state of the fragments. In your case, it is best to view C6H5 and Cl as radicals, namely using charge of 0 and spin multiplicity of 2 for both fragments. Then in the CDA analysis of Multiwfn, you should flip spin of the Cl fragment. BTW, assume that your purpose is to study details of charge transfer between C6H5+ and Cl-, evidently their charges should be 1 and -1, respectively, and both spin multiplicities should be 1. If you have additional questions about Multiwfn, I suggest you post on Multiwfn official forum (http://sobereva.com/wfnbbs), I check this forum very frequently and thus your questions can always be answered quickly. -------------------------------- Best regards, Dr. Tian Lu Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China ----- Original Message ----- > From: "Partha Sengupta anapspsmo:_:gmail.com" Subject: CCL: Charge deomposition Date: 2020-07-20 14:34 Sir, I have to calculate charge decomposition of C6H5Cl using Multiwfn. For the total molecule charge is 0 with multiplicity 1. Now what will be the charge and multiplicity for "C6H5" fragment and "Cl" fragment. Waiting for response. Partha. -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan From owner-chemistry@ccl.net Tue Jul 21 16:24:01 2020 From: "=?UTF-8?B?0KTQuNC70LjQv9C/0L7Qsiwg0JjQs9C+0YDRjCDQktC70LDQtNC40LzQuNGA0L7QstC40Yc=?= filippov.iv . phystech.edu" To: CCL Subject: CCL: release of OSRA 2.1.1 Message-Id: <-54147-200721152311-21211-0mjyulirf3Zh8W4yEwMbzA%%server.ccl.net> X-Original-From: =?UTF-8?B?0KTQuNC70LjQv9C/0L7Qsiwg0JjQs9C+0YDRjCDQktC70LDQtNC40LzQuNGA0L7QstC40Yc=?= Content-Type: multipart/alternative; boundary="000000000000768b7e05aaf88d86" Date: Tue, 21 Jul 2020 15:22:54 -0400 MIME-Version: 1.0 Sent to CCL by: =?UTF-8?B?0KTQuNC70LjQv9C/0L7Qsiwg0JjQs9C+0YDRjCDQktC70LDQtNC40LzQuNGA0L7QstC40Yc=?= [filippov.iv^phystech.edu] --000000000000768b7e05aaf88d86 Content-Type: text/plain; charset="UTF-8" Dear Colleagues, I am happy to announce the release of OSRA 2.1.1. OSRA (Optical Structure Recognition Application) is a tool for converting images of molecules into SDF, SMILES and many other chemical formats. Images can be pictures of single molecules or complete PDF documents with multiple pages of text and graphics. In addition to molecules OSRA can also recognize reactions, as well as simple polymers. The improvements in this version: - Improved processing of PDF files. - Improved reaction recognition. - Updated poppler dependency to 0.73.0. - Updated OpenBabel dependency to 3.0.0 (please use the patched version available from OSRA website). The new version is available at osra.sf.net Best regards, Igor Filippov igor.v.filippov_+_gmail.com --000000000000768b7e05aaf88d86 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Colleagues,

I am happy to announce the release of OSRA = 2.1.1.
OSRA (Optical Structure Recognition Applica= tion) is a tool for converting
images of molecules into SDF, SMILES and many other chemical formats.
Images can be pictures of single molecules or complete PDF documents=20 with multiple pages of text and graphics. In addition to molecules OSRA can also recognize reactions, as well as simpl= e polymers.

The improvements in this version:
- Improved processing of PDF files.
- Improved reaction recogniti= on.
- Updated poppler dependency to 0.73.0.
- Updated O= penBabel dependency to 3.0.0 (please use the patched version available from= OSRA website).

The new version is available at osra.sf.net
Best regards,
Igor Filippov
igor.v.filippov_+_gmail.com
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