Theoretical characterization of the sulfilimine bond: Double or single?

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


Using quantum mechanical calculations in combination with AIM and NBO analyses, we investigate the properties of the sulfilimine bond, which has been recently detected in collagen IV [Vanacore et al., Science 325 (2009) 1230]. Contrary to the general belief that this is a double bond, -N{double bond, long}S<, our analysis of the wavefunction of a model compound indicates it being a coordinate covalent (dative) single bond, -N ← S<, with a strong polarization towards nitrogen.

Original languageEnglish
Pages (from-to)315-319
Number of pages5
JournalChemical Physics Letters
Issue number4-6
Publication statusPublished - 2010 Mar 5

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Theoretical characterization of the sulfilimine bond: Double or single?'. Together they form a unique fingerprint.

Cite this