Volume 203, 2017

Close contacts and noncovalent interactions in crystals

Abstract

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.

Associated articles

Article information

Article type
Paper
Submitted
10 Feb 2017
Accepted
20 Feb 2017
First published
24 Feb 2017

Faraday Discuss., 2017,203, 113-130

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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