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Author(s):   Sun, X.M.; Wang, M.H.; Liu, P.; Bian, W.S.; Feng, D.C.; Cai, Z.T.
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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