Theoretical study on the mechanism and kinetics of atmospheric reactions C n H2n+2 + NH2 (n = 1–3)

Abstract

Mechanism and kinetics of the gas phase reactions of C n H2n+2 (n = 1–3) with NH2 were studied using the B3LYP and MP2 methods. The considered reactions were both hydrogen abstraction and substitution reactions. The calculated values of activation energies for hydrogen abstraction reactions were less than 80 kJ/mol and those for substitution reactions were about 230 kJ/mol. Formation of six heterocyclic molecules (I–VI) through free-radical cyclization reaction was investigated. The calculated values of activation energies for the radical cyclization reactions were about 200 kJ/mol. The rate constants of the reactions were calculated using transition state theory at 298 K.