Closed-shell d10-d10 in [AuCl(CNR)]n and [AuCl(CO)]n (n = 1, 2; R =-H,-CH3,-Cy) complexes: Quantum chemistry study of their electronic and optical properties

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dc.contributor.authorFernando Mendizabal
dc.contributor.authorSebastian Miranda-Rojas
dc.date.accessioned2022-10-11T22:53:38Z
dc.date.available2022-10-11T22:53:38Z
dc.date.issued2022-03
dc.description.abstractThe electronic structure and spectroscopic properties of [AuCl(CNR)] and [AuCl(CO)] (R =-H,-CH3,-Cy) complexes with d10-d10type interactions were studied at the post-Hartree-Fock (MP2, SCS-MP2, CCSD(T)) and density functional theory levels. It was found that the nature of the intermetal interactions is consistent with the presence of an electrostatic (dipole-dipole) contribution and a dispersion-type interaction. The absorption spectra of these complexes were calculated using the single excitation time-dependent (TD) method at the DFT and SCS-CC2 levels. The calculated values are in agreement with the experimental range, where the absorption and emission energies reproduce the experimental trends, with large Stokes shifts. According to this, intermetallic interactions were found to be mainly responsible for the metal-metal charge transfer (MMCT) electronic transitions among the models studied. © 2022 Royal Society of Chemistry. All rights reserved.es
dc.description.sponsorshipIndexacion: Scopuses
dc.identifier.citationRSC Advances Open AccessVolume 12, Issue 12, Pages 7516 - 75287 March 2022es
dc.identifier.issn20462069
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/24234
dc.language.isoenes
dc.publisherRoyal Society of Chemistryes
dc.subjectCharge transfer; Density functional theory; Electronic structure; Intermetallics; Quantum chemistryes
dc.titleClosed-shell d10-d10 in [AuCl(CNR)]n and [AuCl(CO)]n (n = 1, 2; R =-H,-CH3,-Cy) complexes: Quantum chemistry study of their electronic and optical propertieses
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