From chemistry-request@ccl.net Tue May 17 14:28:49 2005 Received: from mta.korea.ac.kr (mta.korea.ac.kr [163.152.6.123]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4HISji4004628 for ; Tue, 17 May 2005 14:28:46 -0400 Received: from external ([163.152.6.20]) by mta (1.0) id j4HGhO0002A7; Wed, 18 May 2005 01:43:24 +0900 X-SMF-UNIQA4426A8110EF06CA564860EA8D301651: j4HGhO0002A7 Received: from localhost ([127.0.0.1]) by mail.korea.ac.kr (Crinity Message Backbone-2.6.23) with SMTP ID 539 for ; Wed, 18 May 2005 01:38:38 +0900 (KST) Message-ID: <256913979.1116347918054.JavaMail.hohjai_y)at(korea.ac.kr> Date: Wed, 18 May 2005 01:38:37 +0900 (KST) From: Hohjai Lee To: chemistry)at(ccl.net Subject: [Q] Transition state for the decompotion reaction Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_Part_2128_1732981307.1116347917873" X-Priority: 3 X-Spam-Status: No, score=3.7 required=5.0 tests=DNS_FROM_RFC_ABUSE,HTML_60_70, HTML_IMAGE_ONLY_24,HTML_MESSAGE,HTML_TEXT_AFTER_BODY, HTML_TEXT_AFTER_HTML,HTML_TITLE_UNTITLED,PRIORITY_NO_NAME,WEIRD_PORT autolearn=no version=3.0.3 X-Spam-Level: *** X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net ------=_Part_2128_1732981307.1116347917873 Content-Type: multipart/alternative; boundary="----=_Part_2129_1905291835.1116347917876" ------=_Part_2129_1905291835.1116347917876 Content-Type: text/plain; charset=euc-kr Content-Transfer-Encoding: 8bit Untitled Dear Colleague, I am working on transition states corresponding to the C-C bond cleavage step on B3LYP level. I just located one which looks reasonable in terms of the enthalpy of formation, vibrational mode (only one imaginary frequency whose motion looks okay in GV), and reasonable geometry. However, IRC result is not good; both forward and reverse directions end up to the intermediate (no decomposition, but all recombination.) Should I say this is not the 'right' TS? What this kind of TS physically means? Thanks for reading. Hohjai Lee ------------------------------------------------------------------------------ Hohjai Lee Nano&Environmental Science Lab. 503, Asan Science Hall, Dep't of Chemistry, Korea Univ. 5-1, Anam-dong, Sungbuk-gu, Seoul, 136-701 KOREA Tel : (+82)-2-3290-3617, (+82)-2-3290-3550 FAX : (+82)-2-3290-3121 E-mail : hohjai_y)at(korea.ac.kr Homepage : http://neslab.korea.ac.kr ------=_Part_2129_1905291835.1116347917876 Content-Type: text/html; charset=euc-kr Content-Transfer-Encoding: 8bit Untitled

Dear Colleague,

I am working on transition states corresponding to the C-C bond cleavage step on B3LYP level. I just located one which looks reasonable in terms of the enthalpy of formation, vibrational mode (only one imaginary frequency whose motion looks okay in GV), and reasonable geometry. However, IRC result is not good; both forward and reverse directions end up to the intermediate (no decomposition, but all recombination.)

Should I say this is not the 'right' TS?

What this kind of TS physically means?

Thanks for reading.

Hohjai Lee

 

------------------------------------------------------------------------------

Hohjai Lee

Nano&Environmental Science Lab.

503, Asan Science Hall, Dep't of Chemistry, Korea Univ.

5-1, Anam-dong, Sungbuk-gu, Seoul, 136-701 KOREA

Tel : (+82)-2-3290-3617, (+82)-2-3290-3550 FAX : (+82)-2-3290-3121

E-mail : hohjai_y)at(korea.ac.kr

Homepage : http://neslab.korea.ac.kr

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