On the possible catalysis by single water molecules of gas-phase hydrogen abstraction reactions by OH radicals

Abstract

The gas phase hydrogen abstraction reaction between OH and CY₂XH, where X = H, F, OH, or NH₂ and Y = H, CH₃ or F, in the absence and presence of a single water molecule is investigated using both density function theory, B3LYP, and explicitly correlated coupled cluster theory, CCSD(T)-F12. We find that a single water molecule could have a catalytic effect at low temperatures possible in laboratory experiments, but does not seem to catalyze these reactions at 298 K, and will not play a role under relevant atmospheric conditions.