Nature of bonding in the sulfuryl group.

Published

Journal Article

The SO sulfuryl bond in a number of representative sulfoxides and sulfones has been studied at the B3LYP/6-311+G(d,p) level in the atoms-in-molecules (AIM) approach involving the AIM delocalization index and the Cioslowski-Mixon localized orbitals and associated covalent bond order. The sulfur-oxygen covalent bond is strongly polarized toward oxygen and the oxygen lone pairs provide significant backbonding to create short and strong SO bonds, similar in nature to those found in the analogous phosphoryl (PO) bond. Although the sulfoxides in general have larger delocalization indices than the sulfones, there is no correlation between these quantities and the bond dissociation energies.

Full Text

Duke Authors

Cited Authors

  • Chesnut, DB; Quin, LD

Published Date

  • April 2004

Published In

Volume / Issue

  • 25 / 5

Start / End Page

  • 734 - 738

PubMed ID

  • 14978716

Pubmed Central ID

  • 14978716

Electronic International Standard Serial Number (EISSN)

  • 1096-987X

International Standard Serial Number (ISSN)

  • 0192-8651

Digital Object Identifier (DOI)

  • 10.1002/jcc.20003

Language

  • eng