From owner-chemistry@ccl.net Sat Dec 19 05:10:00 2015 From: "Rina Dao rina.dao#gmail.com" To: CCL Subject: CCL: any soft to calc. subst. const. ? -ACD/Labs Message-Id: <-51935-151218034113-13046-tkaFV3wG1GXTquwC91ZTkA[]server.ccl.net> X-Original-From: Rina Dao Content-Type: multipart/alternative; boundary=089e0141a22ebc8eae0527281928 Date: Fri, 18 Dec 2015 16:41:07 +0800 MIME-Version: 1.0 Sent to CCL by: Rina Dao [rina.dao|a|gmail.com] --089e0141a22ebc8eae0527281928 Content-Type: text/plain; charset=UTF-8 Dear all, I was trying to calculate the Hammett constant of some special groups (no experiment data). while the reviewer told me it could be done by software. what he/she said was 'approach described by the authors looks very similar to what is done by ACD software Sigma module'. I obtain the sigma through it's correlation with charges. Is anyone aware of how the soft does it ? which one is more rational ? what are the soft commonly known to be calculating sigma? In case of being criticized by the reviewer next time I submit it, I should be aware of the whole picture. Any hint ? thanks~ PS before I calculated the Hammett constants through charge, I have optimized the structure by DFT. --089e0141a22ebc8eae0527281928 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear all,

I was trying to calculate the= Hammett constant of some special groups (no experiment data). while the re= viewer told me it could be done by software. what he/she said was 'approach des= cribed by the authors looks very similar to what is done by ACD software Si= gma module'. I obtain the sigma through it's correlation wit= h charges. Is anyone aware of how the soft does it ? which one is more rati= onal ?
what are the soft commonly known to be calculating sigma? = In case of being criticized by the reviewer next time I submit =C2=A0it, I = should be aware of the whole picture. Any hint ?

t= hanks~

PS before I calculated the Hammett constant= s through charge, I have optimized the structure by DFT.
--089e0141a22ebc8eae0527281928-- From owner-chemistry@ccl.net Sat Dec 19 10:10:01 2015 From: "John McKelvey jmmckel*gmail.com" To: CCL Subject: CCL: Trans azo benzene Message-Id: <-51936-151218160641-22072-Z14ZLPry3+EE7fzEMGp6rw:-:server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=047d7bd75266cb397505273283b0 Date: Fri, 18 Dec 2015 15:06:36 -0600 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel%gmail.com] --047d7bd75266cb397505273283b0 Content-Type: text/plain; charset=UTF-8 Hello, Could anyone comment on any recent calculated results on the planarity, or lack thereof, of azobenzene? Thanks! John -- John McKelvey 545 Legacy Pointe Dr O'Fallon, MO 63376 636-294-5203 jmmckel.:.gmail.com --047d7bd75266cb397505273283b0 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hello,

Could anyone comment on any recent calculate= d results on the planarity, or lack thereof, of azobenzene?

Thanks!

John
--=
=
John McKelvey
545 Legacy Pointe Dr
O'Fallon, MO 63376=
636-294-5203
= jmmckel.:.gmail.com
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