화학공학소재연구정보센터
Chemical Physics Letters, Vol.608, 386-392, 2014
Theoretical kinetic study of the unimolecular decomposition of 2-bromopropene
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) x 10(14) exp [-(64.5 +/- 2 kcal mol (1))/RT] and (1.1 +/- 0.1) x 10(14) 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. (C) 2014 Elsevier B.V. All rights reserved.