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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 26, Number 8
BKCSDE 26(8)
August 20, 2005 

An ab initio Study on the Molecular Elimination Reactions of Methacrylonitrile
Chang Young Oh, Tae Jun Park, Hong Lae Kim*
Ab initio, Molecular elimination, Methacrylonitrile
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.
1177 - 1184
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