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.accessioned2024-09-10T20:08:50Z
dc.date.available2024-09-10T20:08:50Z
dc.date.issued2022-03
dc.descriptionTEXTO COMPLETO EN INGLÉS
dc.description.abstractThe electronic structure and spectroscopic properties of [AuCl(CNR)] and [AuCl(CO)] (R = –H, –CH3, –Cy) complexes with d10–d10 type 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. The [AuCl(CNR)] and [AuCl(CO)] (R = –H, –CH3, –Cy) complexes were modeled and their electronic and optical properties described.
dc.description.urihttps://www-sciencedirect-com.recursosbiblioteca.unab.cl/org/science/article/pii/S2046206922001747
dc.identifier.citationRSC Advances, Volume 12, Issue 12 , 1 March 2022, Pages 7516-7528
dc.identifier.doihttps://doi.org/10.1039/d1ra07269b
dc.identifier.issn2046-2069
dc.identifier.urihttps://repositorio.unab.cl/handle/ria/60056
dc.language.isoen
dc.publisherThe Royal Society of Chemistry
dc.rights.licenseAttribution-NonCommercial 3.0 Unported
dc.subjectElectronic structure
dc.subjectSpectroscopic properties
dc.subject[AuCl(CNR)] and [AuCl(CO)] complexes
dc.subjectd10–d10 interactions
dc.subjectMetal–metal charge transfer (MMCT)
dc.subjectAbsorption and emission energies
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 properties
dc.typeArtículo
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