Theoretical kinetic study of the unimolecular decomposition of 2-bromopropene

Abstract

The kinetics of the gas phase thermal decomposition of 2-bromopropene at 600–1400 K has been studied by using the unimolecular rate theory combined with different formulations of the density functional theory and high level ab initio composite methods. This hydrogen bromide elimination reaction presents two dissociation channels, one forming propyne and another forming allene. High-pressure limit rate coefficients of (6.2 ± 1.2) × 1014 exp [−(64.5 ± 2 kcal mol−1)/RT] and (1.1 ± 0.1) × 1014 exp [−(63.6 ± 2 kcal mol−1)/RT] s−1 were obtained for these reaction pathways. The present results allow to elucidate reported contradictory experimental data.