Electronic Structure of Pentavalent Phosphorus.
Abstract
The goal of this research is to provide increased understanding of the chemistry and reactivity of pentavalent phosphorus compounds by analysis of structures and electronic structures obtained from ab initio molecular orbital calculations. Electronic structure results were obtained by study of integrated electron density functions. To facilitate potential applications to the chemistry of known fluorophosphonate nerve gases computational emphasis was placed on oxygen and fluorine substituents and on the nature of double bonds to phosphorus. Conjugation effects in the phosphinate (hypophosphite) and metaphosphate ions have been evaluated by study of the structures and electronic structures of the oxygen compounds and isoelectronic compounds in which oxygens were replaced by methylene groups. Relative orientations of the methylene groups provide an additional structural criterion of electronic structure. Formal double bonds to phosphorus in these and other compounds are well represented as dipolar single bonds.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 01, 1986
- Accession Number
- ADA177269
Entities
People
- Andrew Streitwieser Jr.
Organizations
- University of California, Berkeley