From owner-chemistry@ccl.net Sat Jan 22 00:08:00 2011
From: "baljinder baljinder7-x-gmail.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: optimisation
Message-Id: <-43730-110121230742-3591-my73Je21t6eP4e5xM0fHQA*server.ccl.net>
X-Original-From: baljinder <baljinder7|,|gmail.com>
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Date: Sat, 22 Jan 2011 09:37:27 +0530
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Sent to CCL by: baljinder [baljinder7[a]gmail.com]
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 Dear all,
I am trying to optimise my reaction pathway in aqueous medium using
gaussian03. In transition state water molecule is expected to form
six-membered ring and hence stabilise the structure. Is using cpcm model and
water as solvent is sufficient or i have to draw water molecule with  my
structure showing stable TS. If yes kindly suggest additional keyword i have
to use and whether for reactant and product also i should draw water
molecule.

Thanks in advance.
Baljinder

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<div dir=3D"ltr"><div class=3D"gmail_quote">
<div dir=3D"ltr">Dear all,<br>I am trying to optimise my reaction pathway i=
n aqueous medium using gaussian03. In transition state water molecule is ex=
pected to form six-membered ring and hence stabilise the structure. Is usin=
g cpcm model and water as solvent is sufficient or i have to draw water mol=
ecule with=A0 my structure showing stable TS. If yes kindly suggest additio=
nal keyword i have to use and whether for reactant and product also i shoul=
d draw water molecule.<br>
<br>Thanks in advance.<br>Baljinder<br>
<div style=3D"DISPLAY: inline"></div></div></div><br></div>

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