Electronic structure of Friedel-Crafts catalysts, an ab initio study of the RF-BF3 adducts

Abstract

By means of ab initio calculations using several basis sets (STO-3G, 3-21G, and 6-31 +G), the minimum-energy structures for the RF–BF₃ intermediates (R = H, Me, and Et) of the Friedel–Crafts alkylation reaction have been obtained. The role of the catalyst in the process through an analysis of dissociation energies, atomic charges, and LUMO energies of reaction intermediates, and the same quantities for the RF species, has been studied.