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 energy profile for these reactions was computed, elucidating the reactants' complex and the transition state structures. The complexation energies, activation barriers, and enthalpies of the reactions were used comparatively to determine the relative carbene stability and reactivity, as well as the influence of fluorine as a substituent on the reaction potential energy surface. (C) 1999 Elsevier Science B.V. All rights reserved.