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Title: The density functional theory study on the 1,3-dipolar cycloaddition of carbon-methyl nitrone with acrlonitrile
Journal: J. Mol. Struct. (Theochem)
Volume: 679
Page(s): 73 - 87
Year: 2004
Reference type: Journal article
Squib: 2004SUN/WAN73-87
Reaction:
CH3CHNHO + CH2CHCN → cy-C5H8N2O
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
PES was calculated at the B3LYP/6-311++G(d,p) level. Eight competing pathways differing in the conformations of intermediates and transition states were considered. Room-temperature unimolecular rate constants were calculated for individual steps of individual pathways with the purpose of identifying the dominant pathway. No rate constant was reported for the title reaction.
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