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  • 02월 22일 16시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

DFT studies of organometallic reaction mechanism : C-H bond activation by Rh(I) catalyst

등록일
2008년 2월 14일 11시 23분 35초
접수번호
1308
발표코드
29P70포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅴ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
한민우, 유경화, 전철호, 심은지
연세대학교 화학과,
In this work, we discuss role of the metal catalyst in the organometallic reaction mechanism: C-H bond activation of alkene and aldimine by [RhCl(PH3)3] catalyst. Geometries of the reactants, transition states and intermediates were optimized using DFT B3LYP//SBKJC/6-31G*/6-31G on GAMESS. Generally, the C-H bond activation by transition metal catalyst is classified into two mechanisms: direct C-H bond cleavage or electron transfer due to bond breaking by the catalyst. It was found that the C-H bond activation of both substrates by [RhCl(PH3)3] occurs through multi-step: initially electron transfers from the metal catalyst to the C=N(C) of aldimine (alkene) and subsequent hydrogen migration results in tetrahedral transition state. For each substrate, the two C-H bond activation mechanisms are explored by comparing activation profile following overall reaction pathways

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