Electronic structure of Friedel–crafts catalysts. Boron trifluoride and alkyl fluoride

Abstract

MINDO/3 calculations have been carried out for the species BF3,FR (R = H, CH3, C2H5, n-C3H7, and iso-C3H7) with geometrical optimization. Two minima have been found in an exploration of the STO-3G potential hypersurface of BF3,FH. The role of catalyst is discussed in terms of variation of charge, stabilization of LUMO, and cation-donating capability. Characteristic bicyclic structures are used to interpret isomerization phenomena.