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Chemical Sciences Division
Li, L.C.; Qian, Y.M.; Zhu, Y.Q.; Tian, A.M.|
Theoretical study on the reaction mechanism of the CH3 radical with HNCO
Acta Phys. Chim. Sin.
228 - 232
HN=C=O + ·CH3 → CO + CH3NH
no rate data available
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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