ELECTRONIC-STRUCTURES OF SOME VAN DER WAALS COMPLEXES OF BORON-TRIFLUORIDE

The electronic structures and energies of three van der Waals complexes of boron trifluoride namely N2·BF3, OC·BF3 and Ar·BF3 are reported. The calculated energies of complexing of these molecules are small: 4.07, 4.34 and 0.01 kcal mol-1 for N2·BF3, OC·BF3 and Ar·BF3 respectively. In the formation of these complexes a small amount of electrons (0.03) is transferred to the BF3 species and the resulting coordination bond population (0.06) is weak. Dipole moment calculations indicate that in OC·BF3 the BF3 moiety is distorted out of the plane by 4° while Ar·BF3 and N2·BF3 a planar configuration of BF3 is present. © 1979.