| pubmed-article:16833261 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:16833261 | lifeskim:mentions | umls-concept:C1167622 | lld:lifeskim |
| pubmed-article:16833261 | lifeskim:mentions | umls-concept:C0439855 | lld:lifeskim |
| pubmed-article:16833261 | lifeskim:mentions | umls-concept:C1442080 | lld:lifeskim |
| pubmed-article:16833261 | lifeskim:mentions | umls-concept:C0678594 | lld:lifeskim |
| pubmed-article:16833261 | lifeskim:mentions | umls-concept:C2603343 | lld:lifeskim |
| pubmed-article:16833261 | pubmed:issue | 41 | lld:pubmed |
| pubmed-article:16833261 | pubmed:dateCreated | 2006-7-12 | lld:pubmed |
| pubmed-article:16833261 | 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)(+). | lld:pubmed |
| pubmed-article:16833261 | pubmed:language | eng | lld:pubmed |
| pubmed-article:16833261 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:16833261 | pubmed:citationSubset | IM | lld:pubmed |
| pubmed-article:16833261 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:16833261 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:16833261 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:16833261 | pubmed:status | MEDLINE | lld:pubmed |
| pubmed-article:16833261 | pubmed:month | Oct | lld:pubmed |
| pubmed-article:16833261 | pubmed:issn | 1089-5639 | lld:pubmed |
| pubmed-article:16833261 | pubmed:author | pubmed-author:RaoB KBK | lld:pubmed |
| pubmed-article:16833261 | pubmed:author | pubmed-author:HaysJ CJC | lld:pubmed |
| pubmed-article:16833261 | pubmed:author | pubmed-author:KandalamAnil... | lld:pubmed |
| pubmed-article:16833261 | pubmed:issnType | Print | lld:pubmed |
| pubmed-article:16833261 | pubmed:day | 20 | lld:pubmed |
| pubmed-article:16833261 | pubmed:volume | 109 | lld:pubmed |
| pubmed-article:16833261 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:16833261 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:16833261 | pubmed:pagination | 9220-5 | lld:pubmed |
| pubmed-article:16833261 | pubmed:dateRevised | 2008-11-21 | lld:pubmed |
| pubmed-article:16833261 | pubmed:meshHeading | pubmed-meshheading:16833261... | lld:pubmed |
| pubmed-article:16833261 | pubmed:meshHeading | pubmed-meshheading:16833261... | lld:pubmed |
| pubmed-article:16833261 | pubmed:meshHeading | pubmed-meshheading:16833261... | lld:pubmed |
| pubmed-article:16833261 | pubmed:meshHeading | pubmed-meshheading:16833261... | lld:pubmed |
| pubmed-article:16833261 | pubmed:year | 2005 | lld:pubmed |
| pubmed-article:16833261 | pubmed:articleTitle | DFT study of structure and binding energies of Fe-corannulene complex. | lld:pubmed |
| pubmed-article:16833261 | pubmed:affiliation | Physics Department, Virginia Commonwealth University, Richmond, VA 23284, USA. akkandalam@vcu.edu | lld:pubmed |
| pubmed-article:16833261 | pubmed:publicationType | Journal Article | lld:pubmed |
| pubmed-article:16833261 | pubmed:publicationType | Research Support, U.S. Gov't, Non-P.H.S. | lld:pubmed |
