Investigation of Spin State Transition of [FeC17H31N7]2+ Compound by Using the Density Functional Method

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dc.authorwosidbayri, ali/AAA-5966-2021
dc.authorwosidisik, fikret/L-4104-2019
dc.contributor.authorIsik, F.
dc.contributor.authorSabaner, M. A.
dc.contributor.authorErboz, Duygu
dc.contributor.authorSahinbas, Taylan
dc.contributor.authorBayri, A.
dc.date.accessioned2024-08-04T20:43:00Z
dc.date.available2024-08-04T20:43:00Z
dc.date.issued2017
dc.departmentİnönü Üniversitesien_US
dc.description.abstractThe symmetry of the [FeC17H31N7](2+) novel compound is close to octahedral which has spin crossover properties (SCO). In this study, geometrical optimization, IR vibration frequencies, and HOMO-LUMO energy differences at various temperatures of the compound were calculated by DFT. It is realised that the computed splitting energies and splitting free enthalpies together with the mole fraction of HS state are compatible with the experiment.en_US
dc.description.sponsorshipscientific research projects unit of Trakya University [2015-147]en_US
dc.description.sponsorshipThis work has been supported by the scientific research projects unit of Trakya University, Project no: 2015-147.en_US
dc.identifier.doi10.1007/s10948-017-4004-x
dc.identifier.endpage3070en_US
dc.identifier.issn1557-1939
dc.identifier.issn1557-1947
dc.identifier.issue11en_US
dc.identifier.scopus2-s2.0-85013218982en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage3065en_US
dc.identifier.urihttps://doi.org/10.1007/s10948-017-4004-x
dc.identifier.urihttps://hdl.handle.net/11616/97696
dc.identifier.volume30en_US
dc.identifier.wosWOS:000412085400010en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofJournal of Superconductivity and Novel Magnetismen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSpin crossoveren_US
dc.subjectDFTen_US
dc.subjectIR spectraen_US
dc.subjectHOMO-LUMOen_US
dc.titleInvestigation of Spin State Transition of [FeC17H31N7]2+ Compound by Using the Density Functional Methoden_US
dc.typeArticleen_US

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