Theoretical study of the fluorine effect on the methylene insertion reaction in the hydrogen molecule, hydrogen fluoride, and the fluorine molecule

Complete ab initio studies were performed with the goal of determining the reactivity of methylene and fluorinated methylene in an insertion reaction with the hydrogen molecule, hydrogen fluoride, and fluorine molecules. An e nergy profile for these reactions was computed, elucidating the reactants' complex and the transition state structures. The complexation energies, act ivation barriers, and enthalpies of the reactions were used comparatively t o determine the relative carbene stability and reactivity, as well as the i nfluence of fluorine as a substituent on the reaction potential energy surf ace. (C) 1999 Elsevier Science B.V. All rights reserved.