Artículos de revistas
Theoretical kinetic study of the unimolecular decomposition of 2-bromopropene
Fecha
2014-06Registro en:
Bracco, Larisa Laura Beatriz; Cobos, Carlos Jorge; Tucceri, Maria Eugenia; Badenes, Maria Paula; Theoretical kinetic study of the unimolecular decomposition of 2-bromopropene; Elsevier Science; Chemical Physics Letters; 608; 6-2014; 386-392
0009-2614
CONICET Digital
CONICET
Autor
Bracco, Larisa Laura Beatriz
Badenes, Maria Paula
Tucceri, Maria Eugenia
Cobos, Carlos Jorge
Resumen
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.