Jump to main content
Jump to site search


FDHALO17: 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.

Back to tab navigation
Please wait while Download options loads

Publication details

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


Article type: Paper
DOI: 10.1039/C7FD00062F
Citation: Faraday Discuss., 2017, Accepted Manuscript
  •   Request permissions

    FDHALO17: Close Contacts and Noncovalent Interactions in Crystals

    J. Murray, G. Resnati and P. Politzer, Faraday Discuss., 2017, Accepted Manuscript , DOI: 10.1039/C7FD00062F

Search articles by author