Coupled Hartree-Fock calculations of the electric dipole polarizability and first hyperpolarizability of some “inorganic benzenes”

Abstract

Extended basis sets of gaussian functions were used to calculate near Hartree-Fock estimates of the electric dipole polarizabilities, α, and first hyperpolarizabilities, β, of the “inorganic benzenes” B 3N 3H 6, B 3O 3H 3, B 3P 3H 3 and Al 3N 3H 6. Assuming that electron delocalization is responsible for the enhanced polarizabilities of aromatic systems, an aromaticity scale can be set up according to the trend of theoretical polarizabilities obtained in this work, i.e. α (B 3O 3H 3) < α (B 3N 3H 6 ) < α (C 6H 6 ), which is consistent with previous calculations of the degree of delocalization in these compounds.