Source:http://linkedlifedata.com/resource/pubmed/id/20465222
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
22
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| pubmed:dateCreated |
2010-6-3
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| pubmed:abstractText |
The effects of cyano substitution on cyclobutadiene are explored using density functional, coupled-cluster, CASSCF, and CASPT2 calculations. An isodesmic reaction is employed to gauge the relative stabilization (DeltaH(rxn) degrees) of cyclobutadienes with varying numbers of cyano groups. Although density functional theory predicts a relatively large stabilization for the addition of four cyano substituents to cyclobutadiene (18.5 kcal/mol), coupled-cluster theory predicts a smaller stabilization (9.3 kcal/mol). The effect of the number of cyano groups on the singlet-triplet gaps is also investigated. NBO calculations lend insight into the structural trends of the triplets, and the comparison of coupled-cluster and CASSCF calculations sheds light on the multireference electronic character in these systems. The effect of tetracyano substitution on tetrahedrane and other C(4)H(4) isomers is also explored.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Jun
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| pubmed:issn |
1520-5215
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| pubmed:author | |
| pubmed:issnType |
Electronic
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| pubmed:day |
10
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| pubmed:volume |
114
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
6431-7
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| pubmed:year |
2010
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| pubmed:articleTitle |
Effects of cyano substituents on cyclobutadiene and its isomers.
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| pubmed:affiliation |
Department of Chemistry, University of Wisconsin, 1101 University Avenue, Madison, Wisconsin, 53706-1322, USA.
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| pubmed:publicationType |
Journal Article
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