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dc.contributor.authorConradie, Jeanet
dc.contributor.authorGhosh, Abhik
dc.date.accessioned2017-07-07T10:15:29Z
dc.date.available2017-07-07T10:15:29Z
dc.date.issued2016-12-22
dc.description.abstractTwo-component relativistic time-dependent density functional theory calculations with spin-orbit coupling predict yellow and orange–red absorption for BiPh5 and BiMe5, respectively, providing an excellent explanation for their respective violet and blue–violet colors. According to the calculations, the visible absorption is clearly attributable to a single transition from a ligand-based HOMO to a low-energy LUMO with a significant contribution from a relativistically stabilized Bi 6s orbital. Surprisingly, scalar releativistic calculations completely fail to reproduce the observed visible absorption and place it at the violet/near-UV borderline instead.en_US
dc.descriptionSource at <a href=http://dx.doi.org/10.1002/open.201600131> http://dx.doi.org/10.1002/open.201600131 </a>en_US
dc.identifier.citationConradie J, Ghosh A. The Blue–Violet Color of Pentamethylbismuth: A Visible Spin-Orbit Effect. ChemistryOpen. 2017;6:15-17en_US
dc.identifier.issn2191-1363
dc.identifier.otherFRIDAID 1448598
dc.identifier.other10.1002/ope n.201600131
dc.identifier.urihttps://hdl.handle.net/10037/11240
dc.language.isoengen_US
dc.publisherWiley Open Accessen_US
dc.relation.journalChemistryOpen
dc.relation.projectIDNorges forskningsråd: 231086en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/NRC/FRINATEK/231086/Jurisdiction/CorrolesasaPlatformforFundamentalTransitionMetalChemistrywithEmphasisonHeavyElements//en_US
dc.rights.accessRightsopenAccessen_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.titleThe Blue–Violet Color of Pentamethylbismuth: A Visible Spin-Orbit Effecten_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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