Theoretical characterization of the sulfilimine bond: Double or single?

Fabio Pichierri

doi:10.1016/j.cplett.2010.01.060

Theoretical characterization of the sulfilimine bond: Double or single?

Fabio Pichierri

ENG - Applied Chemistry

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	315-319
Number of pages	5
Journal	Chemical Physics Letters
Volume	487
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2010.01.060
Publication status	Published - 2010 Mar 5

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Theoretical characterization of the sulfilimine bond: Double or single?",

abstract = "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.",

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AB - 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.

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JO - Chemical Physics Letters

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ER -

Theoretical characterization of the sulfilimine bond: Double or single?

Abstract

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