Spin-orbit and solvent effects in the luminescent [re6q8(ncs)6]4-, q=s, se, te clusters: molecular sensors and molecular devices

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dc.contributor.authorRamírez-Tagle, Rodrigo
dc.contributor.authorAlvarado-Soto, Leonor
dc.contributor.authorHernández-Acevedo, Lucia
dc.contributor.authorArratia-Pérez, Ramiro
dc.date.accessioned2013-10-22T18:50:38Z
dc.date.accessioned2016-05-24T20:22:26Z
dc.date.available2013-10-22T18:50:38Z
dc.date.available2016-05-24T20:22:26Z
dc.date.issued2010
dc.descriptionIndexación: Scielo
dc.description.abstractRelativistic time-dependent density functional (TDDFT) calculations including spin orbit interactions via the zero order regular approximation (ZORA) and solvent effects using the COSMO model were carried out on the [Re6Q8(NCS)6]4- , (Q = S, Se, Te) clusters. These calculations indicate that the lowest energy allowed electronic transitions are characterized by being of LMCT type. The calculated absorption maximum tends to shift to longer wavelengths as the face-capping chalcogenide ligand becomes heavier. Thus our calculations predict that the [Re6Te8(NCS)6]4- cluster might be also luminescent. Due to the unusual properties exhibited by these and other isoelectronic and isostructural hexarhenium (III) chalcogenide clusters, hexamolybdenum halide clusters and hexatungsten halide clusters, we propose here the design of nanodevices, such as, molecular sensors and molecular nanocells for molecular electronics.en
dc.description.urihttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100010&nrm=iso
dc.identifier.citationJournal of the Chilean Chemical Society, 55, N° 1, pp. 39-43, 2010.
dc.identifier.issnISSN: 0717-9707
dc.identifier.issnDOI: 10.4067/S0717-97072010000100010
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/1942
dc.language.isoen
dc.publisherSociedad Chilena de Química
dc.rights.holder© 2013 Sociedad Chilena de Química
dc.subjectSpin-orbit
dc.subjectClusters
dc.subjectMolecular sensors
dc.subjectMolecular devices
dc.subjectMetal cluster-based inorganic
dc.titleSpin-orbit and solvent effects in the luminescent [re6q8(ncs)6]4-, q=s, se, te clusters: molecular sensors and molecular devices
dc.typeArtículo
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