Show simple item record

dc.creatorRabanal-León, Walter A
dc.creatorMurillo-López, Juliana A
dc.creatorPáez-Hernández, Dayán
dc.creatorArratia-Pérez, Ramiro
dc.date.accessioned2021-08-23T22:49:52Z
dc.date.available2021-08-23T22:49:52Z
dc.date.issued2015
dc.identifier.urihttp://hdl.handle.net/10533/250496
dc.description.abstractThis contribution is a relativistic theoretical study to characterize systematically the main electronic transitions in a series of hexarhenium chalcogenide [Re-6(mu(3)-Q(8))X-6](4-) clusters with the aim of understanding: (i) the terminal ligand substitution effect, (ii) the substitution effect of the chalcogenide ion on the [Re-6(mu(3)-Q(8))](2+) core, and finally (iii) the significance of the spin-orbit coupling (SOC) effect on the optical selection rules. In all the cases, we found characteristic bands at around 300-550 nm, where the band positions are directly determined by the terminal ligand. However, SCN-/NCS- presents a different nature of the orbitals involved in the electronic transitions, in comparison with the other studied terminal ligands, located in the near-infrared (NIR) region. All the bands are red-shifted as a consequence of the ligand contribution in the composition of the orbitals involved in the electronic excitations.
dc.language.isoeng
dc.relation.urihttps://doi.org/10.1039/c5cp02003d
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 Chile
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
dc.titleExploring the nature of the excitation energies in [Re-6(mu(3)-Q(8))X-6](4-) clusters: a relativistic approach
dc.typeArticulo
dc.description.conicytinstrumentRegular 2015
dc.identifier.folio1151092
dc.description.conicytprogramFONDECYT
dc.relation.contesthandle/10533/111557
dc.rights.driverinfo:eu-repo/semantics/article
dc.rights.driverinfo:eu-repo/semantics/openAccess
dc.title.journalPHYSICAL CHEMISTRY CHEMICAL PHYSICS
dc.relation.instrumenthandle/10533/111541
dc.relation.programhandle/10533/108045
dc.description.shortconicytprogramFONDECYT
dc.type.openaireinfo:eu-repo/semantics/publishedVersion


Files in this item

FilesSizeFormatView

There are no files associated with this item

This item appears in the following Collection(s)

Show simple item record