From owner-chemistry@ccl.net Sat Nov 14 11:11:01 2015 From: "Fedor Goumans goumans|*|scm.com" To: CCL Subject: CCL: Transition state location Message-Id: <-51878-151114081032-31706-OUQ8on1TtzSOuDkBwlHw/g|server.ccl.net> X-Original-From: Fedor Goumans Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Sat, 14 Nov 2015 14:10:31 +0100 MIME-Version: 1.0 Sent to CCL by: Fedor Goumans [goumans**scm.com] Dear Saied, Indeed you should try to locate the path / TS for each part of the reaction mechanism. Best wishes, Fedor On 11/13/2015 2:17 PM, Saied Mohammed Soliman saied11soliman]^[gmail.com wrote: > Sent to CCL by: "Saied Mohammed Soliman" [saied11soliman%x%gmail.com] > Yes, actually the reaction is decarboxylative condensation of A and B which > produces an intermediate. This intermediate will undergo cycloaddition > reaction to give the final product. It is a complicated system. > So what I should do is to study the first reactions using QST2 without > ignoring the CO2 and H2O produced. This will give the transition state of > the first reaaction. Then, do again QST2 between the intermediate formed in > the first reaction with the diene as third reactant. > Am I right? > All the best > Saied> > -- Dr. T. P. M. (Fedor) Goumans Business Developer Scientific Computing & Modelling NV (SCM) Vrije Universiteit, FEW, Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 https://www.scm.com https://twitter.com/SCM_Amsterdam