Source:http://linkedlifedata.com/resource/pubmed/id/19212963
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
5
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| pubmed:dateCreated |
2009-3-30
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| pubmed:abstractText |
The spectrochemical and nephelauxetic series are analyzed within the context of spin-polarized conceptual DFT. For a series of different [RuL(6)](x) complexes, the local spin-philicity omega(S,Metal)+ condensed on the metal ion shows a remarkable analogy with some semi-empirical scales of the spectrochemical series. The local f(SS,Metal)+ Fukui function in turn can be linked to the nephelauxetic effect. Herein, we present a non-empirical, unified approach for a quantitative discussion of both series.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Mar
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| pubmed:issn |
1439-7641
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| pubmed:author | |
| pubmed:issnType |
Electronic
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| pubmed:day |
23
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| pubmed:volume |
10
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
847-54
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| pubmed:year |
2009
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| pubmed:articleTitle |
A new view on the spectrochemical and nephelauxetic series on the basis of spin-polarized conceptual DFT.
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| pubmed:affiliation |
Eenheid Algemene Chemie, Faculteit Wetenschappen, Vrije Universiteit Brussel (VUB), Pleinlaan 2, Brussels, Belgium. Jan.Moens@vub.ac.be
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| pubmed:publicationType |
Journal Article
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