Bonding in some donor–acceptor complexes involving boron trifluoride. Study by means of ESCA and molecular orbital calculations

Abstract

Core binding energies of a number of nitrogen bases and their adducts with BF₃ are reported, and interpreted using both ab initio and semi-empirical molecular orbital calculations. The binding energies are found to reflect the change in molecular charge distribution which occurs on formation of the B—N σ bond. The correlation of the valence molecular orbitals of the complexes with those of the bases and BF₃ is discussed.