From owner-chemistry@ccl.net Thu Apr 21 08:40:00 2011 From: "Deng, Jun jdeng^-^ppg.com" To: CCL Subject: CCL:G: locate the transition state of E/Z isomerization of 2-butene using DFT Message-Id: <-44444-110421082827-4631-dQyEjt0ksE2GrixwJQJXqA||server.ccl.net> X-Original-From: "Deng, Jun" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC8085sdrsmsxmbx01n_" Date: Thu, 21 Apr 2011 08:28:03 -0400 MIME-Version: 1.0 Sent to CCL by: "Deng, Jun" [jdeng|-|ppg.com] --_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC8085sdrsmsxmbx01n_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable 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 --_000_F27876ACBE917B4CB37EAA8CE377E46C0188AC8085sdrsmsxmbx01n_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hi, <= /o:p>

It = is indicated in literature that the transition state of E/Z isomerization o= f 2-butene is a bi-radical state with 90 degree of twist along the central = C-C bond. However, I could not locate the transition state using DFT = based method implemented in Gaussian. I have tried restricted and unr= estricted singlet state, starting from various geometries, using “sca= n” key words, using QST3 method...

Will you provide any suggestion?=

Thanks,

Jun

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