From owner-chemistry@ccl.net Tue Jul 8 10:45:01 2008 From: "Alessandro Contini alessandro.contini*unimi.it" To: CCL Subject: CCL: Sulfur basis set Message-Id: <-37313-080708101636-25092-9H+ZykMBpG7DtUHWWywTuw.:.server.ccl.net> X-Original-From: Alessandro Contini Content-transfer-encoding: 7bit Content-type: text/plain Date: Tue, 08 Jul 2008 16:16:23 +0200 MIME-version: 1.0 Sent to CCL by: Alessandro Contini [alessandro.contini\a/unimi.it] Hi Thiago, check "[2+4] and [4+2] Cycloadditions of o-Thioquinones with 1,3-dienes: a Computational Study", A. Contini, S. Leone, S. Menichetti, C. Viglianisi, P. Trimarco, J. Org. Chem. 2006, 71(15), 5507-5514. hope this help Alessandro Il giorno mar, 08/07/2008 alle 08.08 -0400, Thiago Correra tcorrera##iq.usp.br ha scritto: > Sent to CCL by: "Thiago Correra" [tcorrera(-)iq.usp.br] > Dear CCL subscribers, > > I'm wondering if there's not some review or any other information about sulfur basis set. > I want to model conformational transition states for C=S bond containing heterocyclic compounds, and I don't know if the 6-311+G(d,p) is a good choice. > There are about 40 atoms in those compounds, and 5 of them are heavy, like sulfur and clorine, so please, be gentle. > Thanks in advance, > > Thiago Correra - tcorrera#iq.usp.br > Instituto de Qumica, Universidade de So Paulo - Brasil.> > -- Dr. Alessandro Contini Istituto di Chimica Organica "Alessandro Marchesini" Universita' degli Studi di Milano, Facolta' di Farmacia Via Venezian, 21 20133 Milano Tel. +390250314480 Fax. +390250314476 e-mail alessandro.contini!A!unimi.it skype alessandrocontini