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
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.description.accesoabiertoSI
dc.description.agradFinancial support of this work under Fondecyt projects 1220087 and 1221898 is gratefully appreciated. This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02).
dc.description.urihttps://pubs.rsc.org/en/content/articlelanding/2024/ra/d3ra08935e
dc.identifier.citationRSC Advances. Volume 14, Issue 8, Pages 5638 - 5647. 13 February 2024
dc.identifier.doi10.1039/d3ra08935e
dc.identifier.folioFondecyt projects 1220087
dc.identifier.folioFondecyt projects 1221898
dc.identifier.generoH
dc.identifier.issn2046-2069
dc.identifier.urihttps://repositorio.unab.cl/handle/ria/55891
dc.language.isoen
dc.other.orcidhttps://orcid.org/0000-0002-6320-8525
dc.publisherRoyal Society of Chemistry
dc.rights.licenseCC BY-NC 3.0 Attribution-NonCommercial 3.0 Unported Deed
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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