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제107회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Computational Study of Gold(I)-and Platinum(II)-Catalyzed Cycloisomerization of Alkynyl Hydroxyallyl Tosylamides

등록일
2011년 2월 16일 10시 46분 15초
접수번호
0436
발표코드
Ⅲ-INOR.P-28 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅲ>
발표형식
포스터
발표분야
무기화학
저자 및
공동저자
조지은, 강윤경, 정영근1
서울대학교 화학과, Korea
1서울대학교 화학부, Korea

The transition metal-catalyzed cycloisomerization reactions have attracted much attention due to their synthetic versatilities. The selective synthesis of different cyclic products from the same starting materials by simple structural modification or catalyst selection is an interesting but often troublesome topic in such approach. In this regard, Au(I)- and Pt(II)-catalyzed cycloisomerization reactions have been of great interest. Here, we present the theoretical calculation results regarding the reaction mechanism of Au(I)- and Pt(II)-catalyzed cyclization reaction of alkynyl allyl alcohols, which explain the experimental regioselectivity of such catalytic reaction with the different catalyst species. Both reactions are initiated by 6-endo cycloisomerization rather than 5-exo one. But, different kinds of compounds are produced because stabilities of products (called I1 in this research) from this step are different. In Pt(II)-catalyzed reaction case, since I1 is much more stable than reactant R, the stable compound from the directly backside attack. On the other hand, since I1 produced in Au(I)-catalyzed cycloisomerization has similar energy comparing with reactant, we could have found other kinds of reaction channels composed by the interaction of C-N and hydrogen transfer.


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