Issue 24, 2013

A cartography of the van der Waals territories

Abstract

The distribution of distances from atoms of a particular element E to a probe atom X (oxygen in most cases), both bonded and intermolecular non-bonded contacts, has been analyzed. In general, the distribution is characterized by a maximum at short E⋯X distances corresponding to chemical bonds, followed by a range of unpopulated distances – the van der Waals gap – and a second maximum at longer distances – the van der Waals peak – superimposed on a random distribution function that roughly follows a d3 dependence. The analysis of more than five million interatomic “non-bonded” distances has led to the proposal of a consistent set of van der Waals radii for most naturally occurring elements, and its applicability to other element pairs has been tested for a set of more than three million data, all of them compared to over one million bond distances.

Graphical abstract: A cartography of the van der Waals territories

Supplementary files

Article information

Article type
Paper
Submitted
05 Mar 2013
Accepted
02 Apr 2013
First published
01 May 2013
This article is Open Access
Creative Commons BY-NC license

Dalton Trans., 2013,42, 8617-8636

A cartography of the van der Waals territories

S. Alvarez, Dalton Trans., 2013, 42, 8617 DOI: 10.1039/C3DT50599E

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