A computational study of the reaction between methyl radicals and HXCO (where X = H and F)

Abstract

The reactions of methyl radicals and HXCO (where X = H or F) are studied using ab initio molecular methods. The best estimate of the heat of reaction for CH 3 + CH 2O is 16.0 kcal mol −1, and the activation barrier is 10.6 kcal mol −1 calculated at QCISD(T)/6-311 + +G(2df, 2p) level of theory. These values are compared with experimental results. For the reaction CH 3 + HFCO, the heat of reaction and activation barrier calculated at the same level of theory are −2.9 and 13.5 kcal mol −1, respectively.