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Theoretical Studies on the Hydrogen Atom Transfer Reaction (Ⅱ)$^*$
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  • Theoretical Studies on the Hydrogen Atom Transfer Reaction (Ⅱ)$^*$
저자명
Lee. Ik Choon,Song. Chang Hyun,Lee. Byung Choon
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1985년|6권 6호|pp.362-366 (5 pages)
발행정보
대한화학회
파일정보
정기간행물|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

The hydrogen atom transfer reaction between substituted methane, $CH_3X,$ and its radical, $CH_2X(X=H,F,CH_3,CN,OH;and;NH_2$ was studied by MINDO/3 method. The transition state(TS) structure and energy barriers were determined and variation of the transition state and of the reactivity due to the change of X were analyzed based on the potential energy surface characteristics. It was found that the greater the radical stabilization energy. the looser the TS becomes; the TS occurs at about 15% stretch of the C-H bond, which becomes longer as the radical stabilization energy of $CH_2X$ increasers. The intrinsic barrier, ${Delta}E*_{x.x},$ of the reaction with X was found to increase in the order $H