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.authorMendizabal., F.
dc.contributor.authorMiranda-Rojas, S.
dc.date.accessioned2022-06-07T17:16:34Z
dc.date.available2022-06-07T17:16:34Z
dc.date.issued2022-03
dc.descriptionIndexación: Scopus.es
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.es
dc.description.urihttps://pubs.rsc.org/en/content/articlelanding/2022/RA/D1RA07269B
dc.identifier.citationRSC Advances, Volume 12, Issue 12, Pages 7516 - 75287, March 2022es
dc.identifier.doi10.1039/d1ra07269b
dc.identifier.issn2046-2069
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/22737
dc.language.isoenes
dc.publisherRoyal Society of Chemistryes
dc.rights.licenseAttribution-NonCommercial 3.0 Unported (CC BY-NC 3.0)
dc.subjectCharge transferes
dc.subjectDensity functional theoryes
dc.subjectElectronic structurees
dc.subjectIntermetallicses
dc.subjectQuantum 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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