Abstract
Hydrogen abstraction from CH3NH2, (CH3)2NH, and (CH3)3N by HȮ2 radicals, is investigated via quantum chemistry calculations.The B3LYP/6-31G(2df, p) method is employed in geometry optimizations, frequencies, and intrinsic reaction coordinate calculations. The G4 method is applied in energy and thermodynamical property calculations. Rate constants are obtained from variation transition state theory and conventional transition state theory calculations with one-dimensional hindered rotor treatment and Eckart tunneling correction. A branching ratio analysis for each reaction system is further performed.
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