From owner-chemistry@ccl.net Thu Apr 21 14:24:00 2011 From: "Deng, Jun jdeng[A]ppg.com" To: CCL Subject: CCL:G: locate the transition state of E/Z isomerization of 2-butene using DFT Message-Id: <-44451-110421134638-27683-gMbwaR/kkwxAvQSw39PSgw---server.ccl.net> X-Original-From: "Deng, Jun" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC86CFsdrsmsxmbx01n_" Date: Thu, 21 Apr 2011 13:46:27 -0400 MIME-Version: 1.0 Sent to CCL by: "Deng, Jun" [jdeng[A]ppg.com] --_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC86CFsdrsmsxmbx01n_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Thank you, Steven! That solved the problem! > From: owner-chemistry+jdeng=3D=3Dppg.com]-[ccl.net [mailto:owner-chemistry+jd= eng=3D=3Dppg.com]-[ccl.net] On Behalf Of Steven Bachrach sbachrac::trinity.ed= u Sent: Thursday, April 21, 2011 10:18 AM To: Deng, Jun Subject: CCL:G: locate the transition state of E/Z isomerization of 2-buten= e using DFT You also need to use the keyword "guess=3D(mix,always)" On Thu, Apr 21, 2011 at 7:28 AM, Deng, Jun jdeng^-^ppg.com = > wrote: Hi, It is indicated in literature that the transition state of E/Z isomerizatio= n of 2-butene is a bi-radical state with 90 degree of twist along the centr= al C-C bond. However, I could not locate the transition state using DFT ba= sed method implemented in Gaussian. I have tried restricted and unrestrict= ed singlet state, starting from various geometries, using "scan" key words,= using QST3 method... Will you provide any suggestion? Thanks, Jun -- Steven Bachrach, Chair Department of Chemistry Trinity University Phone: 210-999-7379 1 Trinity Place Fax: 210-999-7569 San Antonio, TX 78212 email: sbachrach+*+trinity.edu --_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC86CFsdrsmsxmbx01n_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Thank you= , Steven!  That solved the problem!

 

From: owner-chemistry+jdeng=3D=3Dppg.com]-[ccl.net [mailto:owner-chemistry+jdeng= =3D=3Dppg.com]-[ccl.net] On Behalf Of Steven Bachrach sbachrac::trinit= y.edu
Sent: Thursday, April 21, 2011 10:18 AM
To: Deng,= Jun
Subject: CCL:G: locate the transition state of E/Z isomeriza= tion of 2-butene using DFT

=  

Yo= u also need to use the keyword "guess=3D(mix,always)"<= /p>

On Thu, Apr 21, 2011 at 7:28 AM, Deng, Jun jde= ng^-^ppg.com <owner-chemistry+*+ccl.net> wrote:

Hi, 

 

= It is indicated in literature that the transition state of E/Z isomerizatio= n of 2-butene is a bi-radical state with 90 degree of twist along the centr= al C-C bond.  However, I could not locate the transition state using D= FT based method implemented in Gaussian.  I have tried restricted and = unrestricted singlet state, starting from various geometries, using “= scan” key words, using QST3 method...

 

Will you provide any suggestion?

&= nbsp;

Thanks,

 

Jun




--
Steven Bachrach, Chair
Department of Chemistry
Trinity Un= iversity                   &nb= sp;      Phone: 210-999-7379
1 Trinity Place    = ;                     &nb= sp;    Fax: 210-999-7569
San Antonio, TX 78212     &= nbsp;           email: sbachrach+*+trinity.edu

= --_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC86CFsdrsmsxmbx01n_--