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Theoretical Studies on the Gas-phase Reaction of Methyl Formate with Anions$^dag$
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  • Theoretical Studies on the Gas-phase Reaction of Methyl Formate with Anions$^dag$
저자명
Lee. Ik-Choon,Chung. Dong-Soo,Lee. Bon-Su
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1989년|10권 3호|pp.273-278 (6 pages)
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대한화학회
파일정보
정기간행물|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The gas-phase reactions of methyl formate with anions, $-NH_2,;-OH,;-CH_2CN$, are studied theoretically using the AM1 method. Stationary points are located by the reaction coordinate method, refined by the gradient norm minimization and characterized by the determination of Hessian matrix. Potential energy profiles and the stationary point structures are presented for all conceivable processes. Four reaction paths are found to be possible: formyl proton and methyl proton abstractions, carbonyl addition, and $S_N2$ process. For the most basic anion $-NH_2$ the proton abstraction path is favored, while in other case, $OH;and;-CH_2CN$, the carbonyl addition paths are favored. In all cases the $S_N2$ process is the most exothermic, but due to the relatively high activation barrier the process can be ruled out.