Theoretical kinetic study of the unimolecular decomposition of 2-bromopropene.

BRACCO, L.B.; BADENES, M. P.; MARIA EUGENIA TUCCERI; COBOS, C. J.

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2014 vol. 608 p. 386 - 392

0009-2614

The kinetics of the gas phase thermal decomposition of 2-bromopropene at 600-1400 K has beenstudied by using the unimolecular rate theory combined with different formulations of the densityfunctional theory and high level ab initio composite methods. This hydrogen bromide eliminationreaction presents two dissociation channels, one forming propyne and another forming allene. Highpressure limit rate coefficients of (6.2 ± 1.2) x 1014 exp [-(64.5 ± 2 kcal mol-1)/RT] and (1.1 ± 0.1) x 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.