DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lord, Richard L. | ko |
dc.contributor.author | Schultz, Franklin A. | ko |
dc.contributor.author | Baik, Mu-Hyun | ko |
dc.date.accessioned | 2016-04-12T07:38:24Z | - |
dc.date.available | 2016-04-12T07:38:24Z | - |
dc.date.created | 2015-09-11 | - |
dc.date.created | 2015-09-11 | - |
dc.date.issued | 2009-05 | - |
dc.identifier.citation | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.131, no.17, pp.6189 - 6197 | - |
dc.identifier.issn | 0002-7863 | - |
dc.identifier.uri | http://hdl.handle.net/10203/203319 | - |
dc.description.abstract | The role of spin state equilibria on the thermodynamics of electron transfer in [M(tacn)(2)](3+/2+) complexes (tacn = 1,4,7-triazacyclononane; M = Cr, Mn, Fe, Co, Ni) was examined using density functional theory at the B3LYP*/cc-pVTZ(-f) level coupled to a continuum solvation model to afford excellent agreement between computed and experimental redox properties. An intuitive explanation of the previously observed nonperiodic trend in reduction potentials, which display a sawtooth pattern along the first-row transition metal series, is offered utilizing a novel diagrammatic illustration of the relationship between spin state energetics and reduction potentials. This representation leads to a generalized proposal for analyzing and designing nearly isoenergetic spin states of transition metals in a given ligand environment. A new ligand specific parameter a that allows for quantifying the differential reduction potential as a function of the metal identity is introduced, and a novel protocol is presented that divides the ligand-metal interactions into primary and secondary characteristics, which we anticipate will be useful for rationally designing the electronics of transition metal complexes in general, | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | SOLVATION FREE-ENERGIES | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | SELF-EXCHANGE RATE | - |
dc.subject | MOLECULAR CALCULATIONS | - |
dc.subject | REDOX POTENTIALS | - |
dc.subject | STATE ENERGETICS | - |
dc.subject | METAL-COMPLEXES | - |
dc.subject | IRON COMPLEXES | - |
dc.subject | CYTOCHROME-P450 ENZYMES | - |
dc.subject | CHROMIUM(II) COMPLEXES | - |
dc.title | Spin Crossover-Coupled Electron Transfer of [M(tacn)(2)](3+/2+) Complexes (tacn=1,4,7-Triazacyclononane; M = Cr, Mn, Fe, Co, Ni) | - |
dc.type | Article | - |
dc.identifier.wosid | 000265755800044 | - |
dc.identifier.scopusid | 2-s2.0-70149091731 | - |
dc.type.rims | ART | - |
dc.citation.volume | 131 | - |
dc.citation.issue | 17 | - |
dc.citation.beginningpage | 6189 | - |
dc.citation.endingpage | 6197 | - |
dc.citation.publicationname | JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | - |
dc.identifier.doi | 10.1021/ja809552p | - |
dc.contributor.localauthor | Baik, Mu-Hyun | - |
dc.contributor.nonIdAuthor | Lord, Richard L. | - |
dc.contributor.nonIdAuthor | Schultz, Franklin A. | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | SOLVATION FREE-ENERGIES | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | SELF-EXCHANGE RATE | - |
dc.subject.keywordPlus | MOLECULAR CALCULATIONS | - |
dc.subject.keywordPlus | REDOX POTENTIALS | - |
dc.subject.keywordPlus | STATE ENERGETICS | - |
dc.subject.keywordPlus | METAL-COMPLEXES | - |
dc.subject.keywordPlus | IRON COMPLEXES | - |
dc.subject.keywordPlus | CYTOCHROME-P450 ENZYMES | - |
dc.subject.keywordPlus | CHROMIUM(II) COMPLEXES | - |
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