| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6641927 | Fuel | 2013 | 6 Pages |
Abstract
⺠Thermochemistry and kinetics of isobutanol oxidation by OH has been studied. ⺠BMK, BBIK, MP2, CBS-QB3 calculations were used. ⺠Four channels have been discussed, all of them are exothermic. ⺠The energy barriers increase in the order β < α < γ < OH at BB1K/6-311++G(2d,2p). ⺠Branching ratios show H-abstraction from Cα as the dominant reaction.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Ahmed M. El-Nahas, Ahmed H. Mangood, El-Sayed E. El-Shereafy, Asmaa B. El-Meleigy,