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http://hdl.handle.net/2445/48823
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DC Field | Value | Language |
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dc.contributor.author | Álvarez, Santiago (Álvarez Reverter) | - |
dc.date.accessioned | 2014-01-13T08:51:50Z | - |
dc.date.issued | 2013-05-01 | - |
dc.identifier.issn | 1477-9226 | - |
dc.identifier.uri | http://hdl.handle.net/2445/48823 | - |
dc.description.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. | - |
dc.format.extent | 20 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry | - |
dc.relation.isformatof | Reproducció del document publicat a: http://dx.doi.org/10.1039/C3DT50599E | - |
dc.relation.ispartof | Dalton Transactions, 2013, vol. 42, p. 8617-8636 | - |
dc.relation.uri | http://dx.doi.org/10.1039/C3DT50599E | - |
dc.rights | cc by-nc, (c) Álvarez, S. , 2013 | - |
dc.rights.uri | http://creativecommons.org/licenses/by-nc/3.0/es/ | - |
dc.source | Articles publicats en revistes (Química Inorgànica i Orgànica) | - |
dc.subject.classification | Enllaços químics | cat |
dc.subject.classification | Forces intermoleculars | cat |
dc.subject.other | Chemical bonds | eng |
dc.subject.other | Intermolecular forces | eng |
dc.title | A cartography of the Van der Waals territory | eng |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 626736 | - |
dc.date.updated | 2014-01-10T08:54:32Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
dc.identifier.pmid | 23632803 | - |
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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