A theoretical study on the reaction mechanism of O-2 with C(4)H(9)aEuro cent radical
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)aEuro cent) with oxygen (O-2). On the calculated potential energy surface, the addition of O-2 to C(4)H(9)aEuro cent forms three intermediates barrierlessly, which can undergo subsequent isomerization or decomposition reaction leading to various products: HOOaEuro cent aEuro parts per thousand+ C4H8, C(2)H(5)aEuro cent aEuro parts per thousand+ CH2CHOOH, OHaEuro cent aEuro parts per thousand+ C3H7CHO, OHaEuro cent aEuro parts per thousand+ cycle-C4H8O, CH(3)aEuro cent aEuro parts per thousand+ CH3CHCHOOH, CH(2)OOHaEuro cent aEuro parts per thousand+ C3H6. 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)aEuro cent aEuro parts per thousand+ O-2 -> aEuro parts per thousand IM1 -> aEuro parts per thousand TS5 -> aEuro parts per thousand IM3 -> aEuro parts per thousand TS6 -> aEuro parts per thousand IM4 -> aEuro parts per thousand TS7 -> aEuro parts per thousand OHaEuro cent aEuro parts per thousand+ cycle-C4H8O.
theoretical study reaction mechanism o-2 cbs-qb3 c4h9