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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: http://dx.doi.org/10.1039/C3DT50599E |
It is part of: | Dalton Transactions, 2013, vol. 42, p. 8617-8636 |
URI: | http://hdl.handle.net/2445/48823 |
Related resource: | http://dx.doi.org/10.1039/C3DT50599E |
ISSN: | 1477-9226 |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
Files in This Item:
File | Description | Size | Format | |
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626736.pdf | Article | 6.85 MB | Adobe PDF | View/Open |
626736SI.pdf | Supplementary Info | 1.36 MB | Adobe PDF | View/Open |
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