From owner-chemistry-!at!-ccl.net Thu Mar 8 17:33:01 2012 From: "Mezei, Mihaly mihaly.mezei * mssm.edu" To: CCL Subject: CCL:G: Ring pseudorotation Message-Id: <-46444-120308105342-3667-DY2bnF3EoG8bQWrg9axcNg^server.ccl.net> X-Original-From: "Mezei, Mihaly" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_23B1335F43764D4EBFA3AC5C9FB1D10BB642A4EXCH2KXMBXEB1Exch_" Date: Thu, 8 Mar 2012 15:53:34 +0000 MIME-Version: 1.0 Sent to CCL by: "Mezei, Mihaly" [mihaly.mezei(!)mssm.edu] --_000_23B1335F43764D4EBFA3AC5C9FB1D10BB642A4EXCH2KXMBXEB1Exch_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Greetings, my program Simulaid (http://inka.mssm.edu/~mezei/simulaid) can calculate pseudorotational angles, both using t= he definition specific to 5-memberd rings and the general definition of Cre= mer & Pople. Mihaly Mezei ________________________________ > From: owner-chemistry+mihaly.mezei=3D=3Dmssm.edu*o*ccl.net [owner-chemistry+m= ihaly.mezei=3D=3Dmssm.edu*o*ccl.net] on behalf of Alcides Simao alsimao^^^gma= il.com [owner-chemistry*o*ccl.net] Sent: Thursday, March 08, 2012 6:49 AM To: Mezei, Mihaly Subject: CCL:G: Ring pseudorotation Hello all! I'm trying to study a pseudorotation of a substituted pyrrolidine ring usin= g GAUSSIAN 03. Although literature exists on the theme, I haven't come acro= ss any input example of it,so I'm trying to compute it in a way that I disl= ike particulary, which is to set a plane made of four atoms, and set one of= the atoms off-plane, which is quite unrealistic. I would ask if anyone cou= ld kindly tell me what is your way of computing pseudorotation, and if you = happen to have an 'automagic' way of doing so, if you would be so kind as t= o share it. Best, Alcides --_000_23B1335F43764D4EBFA3AC5C9FB1D10BB642A4EXCH2KXMBXEB1Exch_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Greetings,

my program Simulaid (http://inka.mssm.edu/~mezei/simulaid) can calculate pseu= dorotational angles, both using the definition specific to 5-memberd rings = and the general definition of Cremer & Pople.

Mihaly Mezei
From: owner-chemistry+mihaly.mezei=3D= =3Dmssm.edu*o*ccl.net [owner-chemistry+mihaly.mezei=3D=3Dmssm.edu*o*ccl.net= ] on behalf of Alcides Simao alsimao^^^gmail.com [owner-chemistry*o*ccl.net]<= br> Sent: Thursday, March 08, 2012 6:49 AM
To: Mezei, Mihaly
Subject: CCL:G: Ring pseudorotation

Hello all!

I'm trying to study a pseudorotation of a substituted pyrrolidine ring= using GAUSSIAN 03. Although literature exists on the theme, I haven't come= across any input example of it,so I'm trying to compute it in a way that I= dislike particulary, which is to set a plane made of four atoms, and set one of the atoms off-plane, which = is quite unrealistic. I would ask if anyone could kindly tell me what is yo= ur way of computing pseudorotation, and if you happen to have an 'automagic= ' way of doing so, if you would be so kind as to share it.

Best,

Alcides
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