A theoretical study of the electronic structure of phosphine oxide and trimethylphosphine oxide and the donor–acceptor properties of phosphine and trimethylphosphine
- 1 January 1970
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in J. Chem. Soc. A
- p. 2475-2477
- https://doi.org/10.1039/j19700002475
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.Keywords
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