An ab initio study of the bonding in phosphine borane, trifluorophosphine broane and trifluorophosphine oxide

Abstract

Ab initio SCF–MO calculations on PH3BH3, PF3BH3, and PF3O are described. In the borane complexes, the predominant mode of bonding involves σ-donation from the phosphine with very little π-back-bonding. In the oxide, both σ-donation and π-back-bonding are important, the latter involving to a large extent the 3d-phosphorus orbitals.