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An ab initio Study on the Molecular Elimination Reactions of Methacrylonitrile
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  • An ab initio Study on the Molecular Elimination Reactions of Methacrylonitrile
  • An ab initio Study on the Molecular Elimination Reactions of Methacrylonitrile
저자명
Oh. Chang-Young,Park. Tae-Jun,Kim. Hong-Lae
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2005년|26권 8호|pp.1177-1184 (8 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

Ab initio quantum chemical molecular orbital calculations have been performed for the unimolecular decomposition of methacrylonitrile ($CH_3C(CN)=CH_2$), especially for HCN and $H_2$ molecular elimination channels. Structures and energies of the reactants, products, and relevant species along the individual reaction pathways were determined by MP2 gradient optimization and MP4 single point energy calculations. Direct four-center elimination of HCN and three-center elimination of H2 channels were identified. In addition, H or CN migration followed by HCN or H2 elimination channels via the methylcyanoethylidene intermediate was also identified. Unlike the case of crotonitrile previously studied, in which the dominant decomposition process was the direct three-center elimination of HCN, the most important reaction pathway should be the direct threecenter elimination of $H_2$ in the case of methacrylonitrile.