Semipolar P-0 and P-C Bonds. A Theoretical Study of Hypophosphite and Related Methylenephosphoranes

Andrew Streitwieser, Andrzej Rajca, Robert S. McDowell, Rainer Glaser

Research output: Contribution to journalArticle

85 Citations (Scopus)

Abstract

Structures, energies, and electronic structures as derived from integrated projected densities are presented from ab initio MO calculations of H3PO (1), H3PCH2(2), H2PO2 -(3), OPH2CH2 -(4), and H2P(CH2)2- (5). The results show that allylic conjugation is not important in 3, 4, and 5 and that the PO and PC bonds in these compounds are best represented as dipolar bonds with little double-bond character. Simple electrostatic considerations suffice to interpret many of the results obtained concerning structure and energy.

Original languageEnglish (US)
Pages (from-to)4184-4188
Number of pages5
JournalJournal of the American Chemical Society
Volume109
Issue number14
DOIs
StatePublished - Jul 1 1987

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Static Electricity
Electronic structure
Electrostatics
Theoretical Models

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

Semipolar P-0 and P-C Bonds. A Theoretical Study of Hypophosphite and Related Methylenephosphoranes. / Streitwieser, Andrew; Rajca, Andrzej; McDowell, Robert S.; Glaser, Rainer.

In: Journal of the American Chemical Society, Vol. 109, No. 14, 01.07.1987, p. 4184-4188.

Research output: Contribution to journalArticle

Streitwieser, Andrew ; Rajca, Andrzej ; McDowell, Robert S. ; Glaser, Rainer. / Semipolar P-0 and P-C Bonds. A Theoretical Study of Hypophosphite and Related Methylenephosphoranes. In: Journal of the American Chemical Society. 1987 ; Vol. 109, No. 14. pp. 4184-4188.
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