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Title: A cartography of the Van der Waals territory
Author: Álvarez, Santiago (Álvarez Reverter)
Keywords: Enllaços químics
Forces intermoleculars
Chemical bonds
Intermolecular forces
Issue Date: 1-May-2013
Publisher: Royal Society of Chemistry
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 EX 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.
Note: Reproducció del document publicat a:
It is part of: Dalton Transactions, 2013, vol. 42, p. 8617-8636
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ISSN: 1477-9226
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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