Computational study of the kinetics and mechanisms for the reaction of H atoms with c-C 5H 6

Abstract

The H+c-C5H6 reaction has been studied at the modified Gaussian-2 level of theory. Statistical theory calculations have been performed using a theoretical potential energy surface and molecular parameters. It has been shown that the reaction can occur by both the abstraction and the addition mechanisms. Theoretical rate constants have been calculated for the low-lying product channels and relative contributions of the addition and abstraction channels have been assessed. The previously neglected role of openchain intermediates in the evaluation of the reaction kinetics has been suggested and the corresponding rate constants have been recommended for inclusion in the modeling of the H+c-C5H6 reaction.