Thermochemistry and kinetics of isobutanol oxidation by the OH radical

► Thermochemistry and kinetics of isobutanol oxidation by OH has been studied. ► BMK, BBIK, MP2, CBS-QB3 calculations were used. ► Four channels have been discussed, all of them are exothermic. ► The energy barriers increase in the order β < α < γ < OH at BB1K/6-311++G(2d,2p). ► Branching ratios show H-abstraction from Cα as the dominant reaction.