Theoretical characterization of the sulfilimine bond: Double or single?

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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


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