Source:http://linkedlifedata.com/resource/pubmed/id/17764175
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
20
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| pubmed:dateCreated |
2007-9-24
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| pubmed:abstractText |
The experimental M-A and M-B distances in several series of [MAnBm-n]-type complexes have been studied by DFT. Many of the structural features of the series, such as trans influences and sterically induced bond elongations, are not reproduced correctly in gas-phase DFT calculations. However, the correct trends are recovered by explicitly including environmental effects via the COSMO solvation model. These observations imply that the condensed-phase environment plays a critical role in determining the geometric structure of coordination complexes. Thus, any apparently satisfactory reproduction of the condensed-phase structure by an in vacuo calculation may mask an incorrect treatment of the interplay between different ligands attached to the same metal center.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Oct
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| pubmed:issn |
0020-1669
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:day |
1
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| pubmed:volume |
46
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
8238-44
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| pubmed:year |
2007
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| pubmed:articleTitle |
DFT study of the systematic variations in metal-ligand bond lengths of coordination complexes: the crucial role of the condensed phase.
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| pubmed:affiliation |
CHMR, School of Chemistry, The University of Sydney, 2006, Australia, Department of Chemistry, University of Warwick, Coventry, UK. rosalie.hocking@csiro.au
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| pubmed:publicationType |
Journal Article
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