Dalton Transactions· 2013Q2
A cartography of the van der Waals territories
- 1,558citations
- Q2SCImago
- 2013year
Short summary
A comprehensive analysis of over five million interatomic non-bonded distances has yielded a consistent set of van der Waals radii for most naturally occurring elements.
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Key points
- Interatomic distances exhibit a pattern of bond, gap, and van der Waals peak.
- Analysis of over 5 million non-bonded distances informed the radii.
- A consistent set of van der Waals radii is proposed for most elements.
- The applicability of these radii was tested across millions of data points.
AI-generated from the title and abstract; the full text is not read.
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 d(3) 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.
The authors' abstract, as published at the source. Dalton Transactions, 2013 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry