A theoretical study on the reaction mechanism of O2 with C4H9• radical
- 27 September 2011
- journal article
- Published by Springer Science and Business Media LLC in Journal of Molecular Modeling
- Vol. 18 (5), 2219-2226
- https://doi.org/10.1007/s00894-011-1241-y
Abstract
Ab initio calculations have been performed using the complete basis set model (CBS-QB3) to study the reaction mechanism of butane radical (C4H9•) with oxygen (O2). On the calculated potential energy surface, the addition of O2 to C4H9• forms three intermediates barrierlessly, which can undergo subsequent isomerization or decomposition reaction leading to various products: HOO• + C4H8, C2H5• + CH2CHOOH, OH• + C3H7CHO, OH• + cycle-C4H8O, CH3• + CH3CHCHOOH, CH2OOH• + C3H6. Five pathways are supposed in this study. After taking into account the reaction barrier and enthalpy, the most possible reaction pathway is C4H9• + O2 → IM1 → TS5 → IM3 → TS6 → IM4 → TS7 → OH• + cycle-C4H8O. Figure A diagram of potential energy surface for various reaction pathways of C4H9•+O2 at the CBS-QB3 levelKeywords
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