The use of theoretical indices for the characterization of SO linkage multiplicity

J. G. Ángyán, C. Bonnelle, R. Daudel, Á Kucsman, I. G. Csizmadia

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

The nature and strength of SO bonding has been investigated by ab initio theoretical calculations on a series of sulfenic acids, sulfoxides, sulfones and sulfuranes. The SO bond orders and the valence of sulfur were computed at fully optimized geometries with STO-3G, STO-3G* and 3-21G* basis sets and were correlated with the calculated SO bond lengths and sulfur 2p ionization potentials, respectively. The SO linkage was characterized by several experimental and theoretical indices in a wide range of bond lengths. Further evidence has been found to support the importance of the sulfur d orbitals in hypervalent compounds.

Original languageEnglish
Pages (from-to)273-287
Number of pages15
JournalJournal of Molecular Structure: THEOCHEM
Volume165
Issue number3-4
DOIs
Publication statusPublished - May 1988

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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