Mendizabal, FernandoCeron, María LuisaLara, DinaMiranda-Rojas, Sebastián2024-04-122024-04-122024-02-13RSC Advances Open Access Volume 14, Issue 8, Pages 5638 - 564713 February 202420462069https://repositorio.unab.cl/handle/ria/55891Indexación: Scopus.The 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.enDensity functional theoryDimersElectronic structureOptical propertiesArtículoCC BY-NC 3.0 DEED Attribution-NonCommercial 3.0 Unported10.1039/d3ra08935e