Mendizabal, FernandoCerón, María LuisaLara, DinaMiranda-Rojas, Sebastián2024-11-272024-11-272024-01-31RSC Advances, N°8 (2024) p. 5638-5647.2046-2069http://hdl.handle.net/20.500.12254/3929The 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.enAtribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)Monomer and dimersArticlehttps://orcid.org/0000-0001-8662-8189https://doi.org/10.1039/D3RA08935E