From owner-chemistry@ccl.net Mon Feb 13 10:43:01 2012
From: "Eldar Mamin yeldar443 . mail.ru" <owner-chemistry^-^server.ccl.net>
To: CCL
Subject: CCL: frequencies in non-stationary point
Message-Id: <-46282-120213104216-25884-klLzgQ8t/R86nwJL4UpC3w^-^server.ccl.net>
X-Original-From: "Eldar  Mamin" <yeldar443|*|mail.ru>
Date: Mon, 13 Feb 2012 10:42:15 -0500


Sent to CCL by: "Eldar  Mamin" [yeldar443/a\mail.ru]
Dear colleagues,

Can anyone give me referenes on following
subject: i want to describe process with external force applied on molecule,
so i have obtain transition states with some bond deformated. In calculating hessian i got two or more imaginary frequencies so i cannot estimate thermodynamic functions coorectly. Hope you help.

Best regards, Eldar Mamin.


From owner-chemistry@ccl.net Mon Feb 13 13:35:00 2012
From: "partha sengupta anapspsmo**gmail.com" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL: proton transfer
Message-Id: <-46283-120213114741-9168-039jAoceO7lTQNhHDj/6YA%%server.ccl.net>
X-Original-From: partha sengupta <anapspsmo^-^gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Mon, 13 Feb 2012 22:17:34 +0530
MIME-Version: 1.0


Sent to CCL by: partha sengupta [anapspsmo]~[gmail.com]
Dear colleagues,clues on the  following
subject: i tried to study proton transfer of an imidazole nitrogen to
unsaturated aldehyde. Several attempts to have transition state result
a H bond between C-H hydrogen (of CHO) with one Oxygen of  carboxylic
acid (COOH) group present in the side chain. Is it feasible? IRC is
beyond the usual one.
Hope you help.


-- 
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan