A theoretical study on the reaction mechanism of O2 with C4H9⢠radical.
J Mol Model
; 18(5): 2219-26, 2012 May.
Article
em En
| MEDLINE
| ID: mdl-21947450
ABSTRACT
Ab initio calculations have been performed using the complete basis set model (CBS-QB3) to study the reaction mechanism of butane radical (C(4)H(9)â¢) with oxygen (O(2)). On the calculated potential energy surface, the addition of O(2) to C(4)H(9)⢠forms three intermediates barrierlessly, which can undergo subsequent isomerization or decomposition reaction leading to various products HOO⢠+ C(4)H(8), C(2)H(5)⢠+ CH(2)CHOOH, OH⢠+ C(3)H(7)CHO, OH⢠+ cycle-C(4)H(8)O, CH(3)⢠+ CH(3)CHCHOOH, CH(2)OOH⢠+ C(3)H(6). Five pathways are supposed in this study. After taking into account the reaction barrier and enthalpy, the most possible reaction pathway is C(4)H(9)⢠+ O(2) â IM1 â TS5 â IM3 â TS6 â IM4 â TS7 â OH⢠+ cycle-C(4)H(8)O.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Oxigênio
/
Butanos
/
Radicais Livres
/
Modelos Químicos
Idioma:
En
Revista:
J Mol Model
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2012
Tipo de documento:
Article
País de afiliação:
China