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dc.contributor.authorFrüchtl, Herbert
dc.contributor.authorRobertson, Lorna M.
dc.contributor.authorvan Mourik, Tanja
dc.identifier.citationFrüchtl , H , Robertson , L M & van Mourik , T 2022 , ' Electronic excitation and electric field as switching mechanism for a single-molecule switch ' , Molecular Physics , vol. Latest Articles , e2108517 .
dc.identifier.otherORCID: /0000-0001-6647-4266/work/117211012
dc.identifier.otherORCID: /0000-0001-7683-3293/work/117211258
dc.description.abstractDFT calculations show that a combination of an electric field and electronic excitation is a promising mechanism to force a molecular switch based on amino-imino tautomerisation into one of its two states. By calculating the effect of an electric field in the direction of the moving hydrogen on the shape of the barrier in the ground and low-lying excited states of previously proposed molecular switches consisting of 5- and 7-membered rings with adjacent amino and imino groups, we demonstrate that electric fields and photons in experimentally accessible ranges introduce sufficient asymmetry to push the switch into the desired configuration. Excitation to states with inverted order of the preferred geometry allows reversible switching without reversal of the electric field.
dc.relation.ispartofMolecular Physicsen
dc.subjectMolecular switchen
dc.subjectExcited statesen
dc.subjectElectric fielden
dc.subjectDensity functional theoryen
dc.subjectMolecular electronicsen
dc.subjectQD Chemistryen
dc.titleElectronic excitation and electric field as switching mechanism for a single-molecule switchen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. Centre for Research into Equality, Diversity & Inclusionen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.description.statusPeer revieweden

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