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Density Functional Study on the C-H Bond Cleavage of Aldimine by a Rhodium(I) Catalyst
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  • Density Functional Study on the C-H Bond Cleavage of Aldimine by a Rhodium(I) Catalyst
  • Density Functional Study on the C-H Bond Cleavage of Aldimine by a Rhodium(I) Catalyst
저자명
Yoo. Kyung-Hwa,Jun. Chul-Ho,Choi. Cheol-Ho,Sim. Eun-Ji
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2008년|29권 10호|pp.1920-1926 (7 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

We investigated the C-H bond activation mechanism of aldimine by the [RhCl$(PPH_3)_3$] model catalyst using DFT B3LYP//SBKJC/6-31G*/6-31G on GAMESS. Due to their potential utility in organic synthesis, C-H bond activation is one of the most active research fields in organic and organometallic chemistry. C-H bond activation by a transition metal catalyst can be classified into two types of mechanisms: direct C-H bond cleavage by the metal catalyst or a multi-step mechanism via a tetrahedral transition state. There are three structural isomers of [RhCl$(PH_3)_2$] coordinated aldimine that differ in the position of chloride with respect to the molecular plane. By comparing activation energies of the overall reaction pathways that the three isomeric structures follow in each mechanism, we found that the C-H bond activation of aldimine by the [RhCl$(PH_3)_3$] catalyst occurs through the tetrahedral intermediate.