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Volume 203, 2017
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Close contacts and noncovalent interactions in crystals

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Close contacts, defined as interatomic separations less than the sum of the respective van der Waals radii, are commonly invoked to identify attractive nonbonded interactions in crystal lattices. While this is often effective, it can also be misleading because (a) there are significant uncertainties associated with van der Waals radii, and (b) it may not be valid to attribute the interactions solely to specific pairs of atoms. The interactions within crystal lattices are Coulombic, and the strongest positive and/or negative regions do not always correspond to the positions of atoms; they are sometimes located between atoms. Examples of both types are given and discussed, focusing in particular upon σ-hole interactions.

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The article was received on 10 Feb 2017, accepted on 20 Feb 2017 and first published on 24 Feb 2017

Article type: Paper
DOI: 10.1039/C7FD00062F
Citation: Faraday Discuss., 2017,203, 113-130
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    Close contacts and noncovalent interactions in crystals

    J. S. Murray, G. Resnati and P. Politzer, Faraday Discuss., 2017, 203, 113
    DOI: 10.1039/C7FD00062F

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