A theoretical study of the electronic structure of phosphine oxide and trimethylphosphine oxide and the donor–acceptor properties of phosphine and trimethylphosphine

Abstract

The results of ab initio SCF MO calculations on phosphine oxide and trimethylphosphine oxide are described and used to discuss the donor–acceptor properties of the phosphines. In both molecules the P–O bond has significant σ- and π-contributions, the latter involving to a large extent the phosphorus 3d-orbitals.