Source:http://linkedlifedata.com/resource/pubmed/id/17639522
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
29
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| pubmed:dateCreated |
2007-10-2
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| pubmed:abstractText |
The Woodward-Hoffmann rules for pericyclic reactions are explained entirely in terms of directly observable physical properties of molecules (specifically changes in electron density) without any recourse to model-dependent concepts, such as orbitals and aromaticity. This results in a fundamental explanation of how the physics of molecular interactions gives rise to the chemistry of pericyclic reactions. This construction removes one of the key outstanding problems in the qualitative density-functional theory of chemical reactivity (the so-called conceptual DFT). One innovation in this paper is that the link between molecular-orbital theory and conceptual DFT is treated very explicitly, revealing how molecular-orbital theory can be used to provide "back-of-the-envelope" approximations to the reactivity indicators of conceptual DFT.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:issn |
0947-6539
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:volume |
13
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| pubmed:owner |
NLM
|
| pubmed:authorsComplete |
Y
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| pubmed:pagination |
8240-7
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| pubmed:dateRevised |
2009-8-4
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| pubmed:year |
2007
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| pubmed:articleTitle |
Understanding the Woodward-Hoffmann rules by using changes in electron density.
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| pubmed:affiliation |
Department of Chemistry, McMaster University, Hamilton, Ontario, L8S 4M1, Canada. ayers@mcmaster.ca
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| pubmed:publicationType |
Journal Article
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