Closed-shell d10-d10 mechanochromic [AuPh(CNPh)]n complex: quantum chemistry electronic and optical properties

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dc.contributor.authorMendizabal, Fernando
dc.contributor.authorCeron, María Luisa
dc.contributor.authorLara, Dina
dc.contributor.authorMiranda-Rojas, Sebastián
dc.date.accessioned2024-04-12T12:59:08Z
dc.date.available2024-04-12T12:59:08Z
dc.date.issued2024-02-13
dc.descriptionIndexación: Scopus.
dc.description.abstractThe electronic structure, spectroscopic properties, and solid state chemistry of monomer and dimers of [AuPh(CNPh)] complex were studied at post-Hartree-Fock (MP2, SCS-MP2, and CC2) and density functional theory levels. The absorption spectra of these complexes were calculated using single excitation time-dependent (TD) methods at DFT, CC2, and SCS-CC2 levels. The influences of the bulk are accounted for at the PBE-D3 level, incorporating dispersion effects. The calculated values agree with the experimental range, where absorption and emission energies reproduce experimental trends with large Stokes shifts. The aurophilic interaction is identified as a key factor influencing the spectroscopic and structural properties of these complexes. The intermetallic interactions were found as the main factor responsible for MMCT electronic transitions in the models studied. © 2024 The Royal Society of Chemistry.
dc.identifier.citationRSC Advances Open Access Volume 14, Issue 8, Pages 5638 - 564713 February 2024
dc.identifier.doi10.1039/d3ra08935e
dc.identifier.issn20462069
dc.identifier.urihttps://repositorio.unab.cl/handle/ria/55891
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.rights.licenseCC BY-NC 3.0 DEED Attribution-NonCommercial 3.0 Unported
dc.rights.urihttps://creativecommons.org/licenses/by-nc/3.0/
dc.subjectDensity functional theory
dc.subjectDimers
dc.subjectElectronic structure
dc.subjectOptical properties
dc.titleClosed-shell d10-d10 mechanochromic [AuPh(CNPh)]n complex: quantum chemistry electronic and optical properties
dc.typeArtículo
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