Close contacts and noncovalent interactions in crystals

Author:

Murray Jane S.1234,Resnati Giuseppe51678ORCID,Politzer Peter1234

Affiliation:

1. Department of Chemistry

2. University of New Orleans

3. New Orleans

4. USA

5. Laboratory of Nanostructured Fluorinated Materials (NFMLab)

6. Materials, and Chemical Engineering “Giulio Natta”

7. Politecnico di Milano

8. 20131 Milano

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.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

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