Spin Crossover-Coupled Electron Transfer of [M(tacn)(2)](3+/2+) Complexes (tacn=1,4,7-Triazacyclononane; M = Cr, Mn, Fe, Co, Ni)

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dc.contributor.authorLord, Richard L.ko
dc.contributor.authorSchultz, Franklin A.ko
dc.contributor.authorBaik, Mu-Hyunko
dc.date.accessioned2016-04-12T07:38:24Z-
dc.date.available2016-04-12T07:38:24Z-
dc.date.created2015-09-11-
dc.date.created2015-09-11-
dc.date.issued2009-05-
dc.identifier.citationJOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.131, no.17, pp.6189 - 6197-
dc.identifier.issn0002-7863-
dc.identifier.urihttp://hdl.handle.net/10203/203319-
dc.description.abstractThe 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.languageEnglish-
dc.publisherAMER CHEMICAL SOC-
dc.subjectSOLVATION FREE-ENERGIES-
dc.subjectDENSITY-FUNCTIONAL THEORY-
dc.subjectSELF-EXCHANGE RATE-
dc.subjectMOLECULAR CALCULATIONS-
dc.subjectREDOX POTENTIALS-
dc.subjectSTATE ENERGETICS-
dc.subjectMETAL-COMPLEXES-
dc.subjectIRON COMPLEXES-
dc.subjectCYTOCHROME-P450 ENZYMES-
dc.subjectCHROMIUM(II) COMPLEXES-
dc.titleSpin Crossover-Coupled Electron Transfer of [M(tacn)(2)](3+/2+) Complexes (tacn=1,4,7-Triazacyclononane; M = Cr, Mn, Fe, Co, Ni)-
dc.typeArticle-
dc.identifier.wosid000265755800044-
dc.identifier.scopusid2-s2.0-70149091731-
dc.type.rimsART-
dc.citation.volume131-
dc.citation.issue17-
dc.citation.beginningpage6189-
dc.citation.endingpage6197-
dc.citation.publicationnameJOURNAL OF THE AMERICAN CHEMICAL SOCIETY-
dc.identifier.doi10.1021/ja809552p-
dc.contributor.localauthorBaik, Mu-Hyun-
dc.contributor.nonIdAuthorLord, Richard L.-
dc.contributor.nonIdAuthorSchultz, Franklin A.-
dc.type.journalArticleArticle-
dc.subject.keywordPlusSOLVATION FREE-ENERGIES-
dc.subject.keywordPlusDENSITY-FUNCTIONAL THEORY-
dc.subject.keywordPlusSELF-EXCHANGE RATE-
dc.subject.keywordPlusMOLECULAR CALCULATIONS-
dc.subject.keywordPlusREDOX POTENTIALS-
dc.subject.keywordPlusSTATE ENERGETICS-
dc.subject.keywordPlusMETAL-COMPLEXES-
dc.subject.keywordPlusIRON COMPLEXES-
dc.subject.keywordPlusCYTOCHROME-P450 ENZYMES-
dc.subject.keywordPlusCHROMIUM(II) COMPLEXES-
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