The Friedel-Crafts alkylation reaction between methyl fluoride and methane, catalysed by H+, has been studied by means of SCF and MP2 calculations, using the 3-21G and 6-31G* basis sets. It has been found that the catalyst notably diminishes the potential-energy barrier of the process by increasing the electrophilic character of the alkylating agent. Different mechanisms of catalytic action have been discussed. It has been found that the formation of a C2H7+ carbocation plays an important role in the mechanism of the catalysed reaction, in good agreement with experimental predictions.
|Journal||Journal of the Chemical Society, Perkin Transactions 2|
|Publication status||Published - 1 Dec 1989|
Branchadell, V., Oliva, A., & Bertrán, J. (1989). Theoretical study of the acid-catalysed friedel-crafts reaction between CH<inf>3</inf>F and CH<inf>4</inf> Journal of the Chemical Society, Perkin Transactions 2, (8), 1091-1096.