From chemistry-request #at# ccl.net Mon Dec 1 09:46:42 2003 Received: from mail.ic.sunysb.edu (mail.ic.sunysb.edu [129.49.1.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hB1EkBxp004690 for ; Mon, 1 Dec 2003 09:46:11 -0500 Received: from postal.ic.sunysb.edu (mail [129.49.1.4]) by mail.ic.sunysb.edu (8.12.10/8.12.10) with SMTP id hB1Ejfas019876; Mon, 1 Dec 2003 09:46:11 -0500 (EST) Received: from smtp.ic.sunysb.edu ([129.49.1.24]) by postal.ic.sunysb.edu (SAVSMTP 3.1.1.32) with SMTP id M2003120109461103663 ; Mon, 01 Dec 2003 09:46:11 -0500 Received: from ic.sunysb.edu (postal [129.49.1.24]) by smtp.ic.sunysb.edu (8.12.10/8.12.10) with SMTP id hB1EkB0h020125; Mon, 1 Dec 2003 09:46:11 -0500 (EST) Sender: yonyang!at!ic.sunysb.edu From: "yonyang" Reply-to: yonyang!at!ic.sunysb.edu To: chemistry!at!ccl.net Cc: yonyang!at!ic.sunysb.edu Subject: keto/enolate TS structure in Solvation model X-Mailer: Quality Web Email v3.0t, http://netwinsite.com/refw.htm Date: Mon, 01 Dec 2003 14:46:11 GMT Priority: normal Message-id: <3fcb5433.4e6d.10387!at!ic.sunysb.edu> MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="-=_postal3fcb5433" X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) This is a multi-part message in MIME format. ---=_postal3fcb5433 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Dear CCL users: I am playing around with a keto/enolate formation reaction catalyzed by gernal acid and base(methyl amine/ammonium ion). I would like to locate the TS structure in organic solvent such as THF or cyclohexane based on the TS structure previously located in gas phase. Despite semi-empirical method AM1 in spartan was able to locate the initial strucuture in organic solvation, but further optimization in Gaussian was unsuccesful and failed many times.(Gaussian program complain that there is no negative engien vector while desired one)I am not sure if the initial structure located in spartan was not good enough or there was some trap in refinement in Gaussian.Can anybody with experiences of this kind of reaction in solvation give me any suggestions? Your answer will be highly appreciated! Have a good one. The keyword I am using in SCRF caculation #HF/6-31G(d) OPT=(Tight,TS) SCRF=(PCM,Read,Solvent=THF) Freq Test I also attached the PDB file of the TS in gas phase (located in HF/6-31G(d)) and the TS in hexadacane and water.( located in AM1 ) if you are interested. Cheers Yong. L. Y. (o)631-632-5796 Department of Chem. 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