DC Field | Value | Language |
---|---|---|
dc.contributor.author | Han, Young-Kyu | ko |
dc.contributor.author | Kim, Kyoung Hoon | ko |
dc.contributor.author | Kim, Jong Chan | ko |
dc.contributor.author | Park, Bo Keun | ko |
dc.contributor.author | Park, Joon Taik | ko |
dc.date.accessioned | 2013-03-11T05:03:12Z | - |
dc.date.available | 2013-03-11T05:03:12Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2010-04 | - |
dc.identifier.citation | EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, no.10, pp.1530 - 1535 | - |
dc.identifier.issn | 1434-1948 | - |
dc.identifier.uri | http://hdl.handle.net/10203/98317 | - |
dc.description.abstract | We performed extensive density functional calculations on various metallofullerene complexes and their polyanions to gain insight into novel eta(1) and eta(2[6:5]) metal (M)-C-60 bonding modes. For LnMC60 (L = ligand), the eta(1) mode is calculated to be the most stable, followed by eta(2[6:5]) and eta(2[6:6]) for -3 anions, in contrast to eta(2[6:6]) >> eta(2[6:5]) approximate to eta(1) for neutral cases. This observation is responsible for the transformation from 1121661 to eta(1) for LnM3C60, such as [Os-3(CO)(9)C-60], upon successive electron reductions. Our energy partitioning analysis (EPA) indicates that the pi-type character of eta(2[6:6]) is much larger than that of eta(2[6:5]). An electron addition decreases the pi-type interaction of both the eta(2[6:6]) and eta(2[6:5]) modes by about 35%, whereas it has little effect on sigma-type interactions. Because of the large proportion of pi-character in eta(2[6:6]) coordination, the stability of eta(2[6:6]) coordination decreases steeply as electron reductions continue. On the basis of the EPA results, we could explain why the reaction of [Os-3(CO)(8)(CNR)(mu(3)-eta(2[6:6]), eta(2[6:6]), eta(2[6:6])-C-60)] (R = CH2Ph) with CNR (4e donor) produces [Os-3(CO)(8)(CNR)(mu(3)-CNR)(mu(3)-eta(1),eta(2[6:5]),eta(1)-C-60)]. The eta(1) and eta(2[6:5]) bonding modes of M-C-60 are crucial to fully understand the bonding nature of M-C-60 bonds in exohedral metallofullerene complexes. | - |
dc.language | English | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.subject | SIGMA C-60-METAL COMPLEXES | - |
dc.subject | LIGAND-INDUCED CONVERSION | - |
dc.subject | METAL-COMPLEXES | - |
dc.subject | STRUCTURAL-CHARACTERIZATION | - |
dc.subject | BUCKMINSTERFULLERENE C-60 | - |
dc.subject | FULLERENES | - |
dc.subject | MU(3)-ETA(2),ETA(2),ETA(2)-C-60 | - |
dc.subject | DERIVATIVES | - |
dc.subject | ENERGY | - |
dc.subject | PI | - |
dc.title | [60]Fullerene-Metal Cluster Complexes: Understanding Novel eta(1) and eta(2[6:5]) Bonding Modes of Metallofullerenes | - |
dc.type | Article | - |
dc.identifier.wosid | 000276744100010 | - |
dc.identifier.scopusid | 2-s2.0-77950524428 | - |
dc.type.rims | ART | - |
dc.citation.issue | 10 | - |
dc.citation.beginningpage | 1530 | - |
dc.citation.endingpage | 1535 | - |
dc.citation.publicationname | EUROPEAN JOURNAL OF INORGANIC CHEMISTRY | - |
dc.contributor.localauthor | Park, Joon Taik | - |
dc.contributor.nonIdAuthor | Han, Young-Kyu | - |
dc.contributor.nonIdAuthor | Kim, Kyoung Hoon | - |
dc.contributor.nonIdAuthor | Kim, Jong Chan | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | Fullerenes | - |
dc.subject.keywordAuthor | Transition metals | - |
dc.subject.keywordAuthor | Bonding modes | - |
dc.subject.keywordAuthor | Cluster compounds | - |
dc.subject.keywordAuthor | Density functional calculations | - |
dc.subject.keywordPlus | SIGMA C-60-METAL COMPLEXES | - |
dc.subject.keywordPlus | LIGAND-INDUCED CONVERSION | - |
dc.subject.keywordPlus | METAL-COMPLEXES | - |
dc.subject.keywordPlus | STRUCTURAL-CHARACTERIZATION | - |
dc.subject.keywordPlus | BUCKMINSTERFULLERENE C-60 | - |
dc.subject.keywordPlus | FULLERENES | - |
dc.subject.keywordPlus | MU(3)-ETA(2),ETA(2),ETA(2)-C-60 | - |
dc.subject.keywordPlus | DERIVATIVES | - |
dc.subject.keywordPlus | ENERGY | - |
dc.subject.keywordPlus | PI | - |
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