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Volume 203, 2017
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Halogen bonds and σ-holes

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The models behind simple bonding theory and the origins of some components often proposed to be involved in weak intermolecular bonds are described with special reference to σ-hole bonding, of which halogen bonds are a subset. A protocol for the analysis of weak intermolecular interactions is proposed on the basis of sound physical principles. This protocol uses three different levels of interaction; “permanent” Coulomb interactions between unperturbed monomers, relaxed Coulomb interactions and dispersion. Of the three, only dispersion is not a real, measurable quantity. It is, however, included in order to describe interactions that cannot be treated entirely by the first two levels.

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Article information

07 Feb 2017
13 Feb 2017
First published
21 Jul 2017

Faraday Discuss., 2017,203, 9-27
Article type

Halogen bonds and σ-holes

T. Clark, Faraday Discuss., 2017, 203, 9
DOI: 10.1039/C7FD00058H

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