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Issue 24, 2013
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A cartography of the van der Waals territories

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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

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Publication details

The article was received on 05 Mar 2013, accepted on 02 Apr 2013 and first published on 01 May 2013


Article type: Paper
DOI: 10.1039/C3DT50599E
Citation: Dalton Trans., 2013,42, 8617-8636
  • Open access: Creative Commons BY-NC license
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    A cartography of the van der Waals territories

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

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