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Author(s):   Li, L.C.; Zheng, Y.; Zha, D.; Tian, A.M.; Xu, M.H.
Title:   Theoretical studies on the reaction mechanism of CH2CH radical with HNCO
Journal:   Int. J. Quant. Chem.
Volume:   106
Page(s):   1672 - 1682
Year:   2006
Reference type:   Journal article
Squib:   2006LI/ZHE1672-1682

Reaction:   HN=C=O + C2H3 → trans-CH2CHNH + CO
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Pressure dependence:   None reported
Comments:   No reaction rate given. Ab initio study, with density functional theory (DFT) and molecular orbital theory. QCISD(T)/6-311++G(d,p) energies. CH2CH + HNCO -> trans-CH2CHNH + CO Ea = 127.42kJ/mol DrH is not given.

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