Source:http://linkedlifedata.com/resource/pubmed/id/16833261
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
41
|
| pubmed:dateCreated |
2006-7-12
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| pubmed:abstractText |
Density functional theory (DFT) based theoretical calculations are performed to identify the ground-state geometries, the spin multiplicities, and the relevant energetics of neutral and positively charged Fe-corannulene complexes. Our calculations show that the on-top site of the six-membered ring (eta(6)) of corannulene molecule is the most preferred binding site for both Fe atom and Fe(+) ion. The electrostatic potential (ESP) surface picture is employed to explain the preference of the eta(6)- over the eta(5)-binding site (on-top site of central pentagon) of corannulene. Though in both neutral and cationic species the eta(6)-site is the most preferred binding site, the ground-state geometries of these complexes are different. The Fe(+) cation prefers to bind to the convex face of the corannulene, whereas the neutral Fe atom prefers slightly the concave to the convex face. The ionization-induced structural changes are reflected in the large energy difference between the vertical and adiabatic ionization potential values. We also show that the dissociation of Fe(+)-corannulene complex to corannulene + Fe(+) is just as likely as that to Fe + (corannulene)(+).
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:citationSubset |
IM
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| pubmed:chemical | |
| pubmed:status |
MEDLINE
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| pubmed:month |
Oct
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| pubmed:issn |
1089-5639
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| pubmed:author | |
| pubmed:issnType |
Print
|
| pubmed:day |
20
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| pubmed:volume |
109
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| pubmed:owner |
NLM
|
| pubmed:authorsComplete |
Y
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| pubmed:pagination |
9220-5
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| pubmed:dateRevised |
2008-11-21
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| pubmed:meshHeading | |
| pubmed:year |
2005
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| pubmed:articleTitle |
DFT study of structure and binding energies of Fe-corannulene complex.
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| pubmed:affiliation |
Physics Department, Virginia Commonwealth University, Richmond, VA 23284, USA. akkandalam@vcu.edu
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| pubmed:publicationType |
Journal Article,
Research Support, U.S. Gov't, Non-P.H.S.
|