Hydrogen abstraction from methane and its fluoro derivatives by methyl radicals has been studied by theoretical calculations using the split-valence 3-21G basis set. Electron correlation has been introduced by use of Møller-Plesset perturbation theory up to the second order. The results obtained correctly reproduce the experimental irregular ordering of the energy barriers. The various factors which could be responsible for this ordering are analysed.
|Journal||Journal of the Chemical Society, Perkin Transactions 2|
|Publication status||Published - 1 Dec 1987|