Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/48823
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
Related resource: http://dx.doi.org/10.1039/C3DT50599E
URI: http://hdl.handle.net/2445/48823
ISSN: 1477-9226
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

Files in This Item:
File Description SizeFormat 
626736.pdfArticle6.85 MBAdobe PDFView/Open
626736SI.pdfSupplementary Info1.36 MBAdobe PDFView/Open


This item is licensed under a Creative Commons License Creative Commons