Theoretical study of the acid-catalysed Friedel–Crafts reaction between CH3F and CH4

Abstract

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.