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Author(s):   Li, L.C.; Qian, Y.M.; Zhu, Y.Q.; Tian, A.M.
Title:   Theoretical study on the reaction mechanism of the CH3 radical with HNCO
Journal:   Acta Phys. Chim. Sin.
Volume:   20
Page(s):   228 - 232
Year:   2004
Reference type:   Journal article
Squib:   2004LI/QIA228-232

Reaction:   HN=C=O + ·CH3CO + CH3NH
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Article in Chinese only. No rate expressions reported. Ab initio calculations of transition states (and products) only for three different reaction channels for HNCO + CH3. Product channel CH4 + NCO found to be most favorable while reaction channels forming CH3NH + CO proceed through relatively deep well intermediates and large barriers. Calculated reaction energetics at MP2/6-311++G(d,p) level.

HNCO + CH3 -> NCO + CH4 barrier of about 56 kJ/mol.

HNCO + CH3 -> CH3NH + CO barrier of about 151 kJ/mol through a -30 kJ/mol intermediate.

HNCO + CH3 -> CH3NH + CO barrier of about 60 kJ/mol through a -27 kJ/mol intermediate. Last two channels have same products but slightly different intermediates and transition states (cis vs trans configurations.

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