Computational investigations on kinetics of reaction between t-butanol and OH radical and ozone formation potential

Abstract

The kinetics of the gas-phase atmospheric reaction of t-butanol with OH radicals is computationally studied using the CCSD(T)/aug-cc-pVTZ//M06-2X/6–311++G(d,p) level of calculation. The rate coefficients are evaluated for a wide temperature range of 250–1200 K and the calculated rate coefficient value of 0.83×10−12cm3molecule−1s−1 at 298K is in close agreement with experimental results. The H-abstraction from the –CH3 group is predicted to be the main reaction channel. A weak negative temperature dependence of rate coefficient is observed in 250–300 K. The study also highlighted the possibility of re-generation of OH radicals at higher temperature. The ozone formation potential of t-butanol in the troposphere has also been estimated and discussed.