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Author(s):   Zavala-Oseguera, C.; Galano, A.
Title:   CBS-QB3+VTST Study of Methyl N-Methylcarbamate plus OH Gas-Phase Reaction: Mechanism, Kinetics, and Branching Ratios
Journal:   J. Chem. Theory Comput.
Volume:   5
Page(s):   1295 - 1303
Year:   2009
Reference type:   Journal article
Squib:   2009ZAV/GAL1295-1303

Reaction:   ·OH + CH3NHC(O)OCH3 → ·CH2NHC(O)OCH3 + H2O
Reaction order:   2
Temperature:   260 - 400 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction. Rate constants were calculated for a range of temperatures; however, no Arrhenius expression is given for the k(T) dependence. Instead, rate constants for individual temperatures are presented in a tabular format. This reaction represents the most important product channel (89 - 96%) of the overall reaction.

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