title: The vibrational spectra of the boron halides and their molecular complexes Part 10. The complexes of boron trifluoride with ammonia and its methyl derivatives. An ab initio study.
abstract: Ab initio calculations, at the level of second order Møller-Plesset perturbation theory, and 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 ammonia and its mono-, di- and trimethyl derivatives. The structures, interaction energies and vibrational spectra of the complexes have been determined. An eclipsed and a staggered conformer have been examined for each complex, and the preferred conformer was found to be the staggered species in each case. The computed data have been compared with those for some similar complexes containing boron trifluoride and a series of oxygen and sulphur electron donors (water, hydrogen sulphide, methanol, methanethiol, dimethyl ether and dimethyl sulphide) and the effect of successive methyl substitution in all three series has been investigated.
authors.affiliation: Centre for Theoretical and Computational Chemistry, School of Chemistry, University of KwaZulu-Natal, Westville Campus, Private Bag X54001, Durban 4000, South Africa.
authors.forename: Fatima
authors.initials: F
authors.lastname: Gaffoor
authors.forename: Thomas A
authors.initials: TA
authors.lastname: Ford
mesh_terms: D000641:Ammonia / Q000737:chemistry*; D001880:Boranes / Q000737:chemistry*; D003198:Computer Simulation; D008745:Methylation; D008958:Models, Molecular; D008968:Molecular Conformation; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D001880:Boranes; D000641:Ammonia; C021274:boron trifluoride