Vibrational spectra of the boron halides and their molecular complexes. Part 11. Complexes of boron trifluoride with phosphine and its methyl derivatives. An ab initio study.
Ab initio calculations, at the second-order level of Møller-Plesset perturbation theory, using a triple-zeta Gaussian basis set with polarization and diffuse functions on all atoms, have been carried out on the donor-acceptor complexes of boron trifluoride with phosphine and its mono-, di-, and trimethyl derivatives. The structures, interaction energies, and vibrational spectra of the complexes were determined. The preferred conformer was found to be the staggered species in each case. The computed data were compared with those for some similar complexes containing boron trifluoride and a series of related oxygen, sulfur, and nitrogen bases, and the effect of successive methyl substitution in each series was investigated.
Ford
Thomas A
TA
Centre for Theoretical and Computational Chemistry, School of Chemistry, University of KwaZulu-Natal, Westville Campus, Private Bag X54001, Durban 4000, South Africa. ford@ukzn.ac.za