Computational study on the kinetics of the reaction of N(4S) with CH2F

A computational study, in the framework of statistical kinetic theories, of the reaction of CH2F radicals with N(S-4) has been carried out. The kinetically preferred products are the most stable ones, HFCN + H. Nevertheless the second most stable products, t-FCNH + H, are only found in residual quantities, whereas the kinetic calculations show that H2CN + F (less stable than t-FCNH+H by nearly 8 kcal/mol) are the second most favoured products. At any value of internal energy elimination of a hydrogen atom from the starting intermediate (FCH2N) is always preferred over elimination of a fluorine atom. (C) 2003 Elsevier Science B.V. All rights reserved.