An ab initio Study on the Molecular Elimination Reactions of Methacrylonitrile

Bulletin of the Korean chemical society

Hong Lae Kim¹  Tae Jun Park¹  Chang Young Oh¹ 

关键词: Ab initio;    Molecular elimination;    Methacrylonitrile;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Ab initio quantum chemical molecular orbital calculations have been performed for the unimolecular decomposition of methacrylonitrile (CH3C(CN)=CH2), especially for HCN and H2 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 H2 in the case of methacrylonitrile.

【 授权许可】

Unknown