From owner-chemistry@ccl.net Thu Dec 30 00:41:00 2010 From: "William F. Coleman wcoleman.:.wellesley.edu" To: CCL Subject: CCL: Benzene Dimer Conformation Message-Id: <-43466-101229213614-22784-VbpTwCKsLUDflnEjpc8CtA%%server.ccl.net> X-Original-From: "William F. Coleman" Content-Type: multipart/related; type="multipart/alternative"; boundary="--=_--2218bf26.2218b9b9.c941a06b" Date: Wed, 29 Dec 2010 21:35:23 -0500 MIME-Version: 1.0 Sent to CCL by: "William F. Coleman" [wcoleman%%wellesley.edu] This is a multi-part message in MIME format. ----=_--2218bf26.2218b9b9.c941a06b Content-Type: multipart/alternative; boundary="--=_--c9415a38.00404912.0000899c" ----=_--c9415a38.00404912.0000899c Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit "CCL Subscribers" writes: >Dear All >I tried couple of times to optimize the various conformations of benzene- >benzene dimer (T-shape, displaced and sandwich), without any achievement. >All >of them went to the displaced conformations. I used MP2/6-311+G** level >of >optimization. >So, I was wondering if you have the optimized structures of these >conformations >where I may start my calculation at. I would appreciate your help. >Thanks >Happy New Year to all >Eliac Have you looked at this paper - Christophe Chipot, Richard Jaffe, Bernard Maigret, David A. Pearlman, and Peter A. Kollman, J. Am. Chem. Soc., 1996, 118 (45), pp 11217–11224 Cheers, Flick _______________ William F. Coleman Professor of Chemistry Wellesley College Wellesley MA 02481 www.wellesley.edu/Chemistry/colemanw.html http://www.flicksstuff.com/photos/pictures.html new galleries 12/23/2010 ----=_--c9415a38.00404912.0000899c Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable <=21DOCTYPE HTML PUBLIC =22-//W3C//DTD HTML 4.0 Transitional//EN=22>

"CCL Subscribers" <chemistry=40ccl.net> writes:

Dear All

I tried couple of times to optimize the various conformations of b= enzene-

benzene dimer (T-shape, displaced and sandwich), without any achie= vement. All

of them went to the displaced conformations. I used MP2/6-311+G** = level of

optimization.

So, I was wondering if you have the optimized structures of these = conformations

where I may start my calculation at. I would appreciate your help.=

Thanks

Happy New Year to all

Eliac

Have you looked at this paper - Chris= tophe Chipot, Richard Jaffe, Bernard Maigret, David A. Pearlman, and Peter = A. Kollman, J. Am. Chem. Soc., 1996, 118 (45), pp 11217=E2=80=931122= 4

Cheers,

Flick

_______________

William F. Coleman

Professor of Chemistry

Wellesley College

Wellesley MA 02481

www.wellesley.edu/Chemist= ry/colemanw.html

http://www.flicksstuff.com= /photos/pictures.html new galleries 12/23/2010

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