Fernando MendizabalSebastian Miranda-Rojas2022-10-112022-10-112022-03RSC Advances Open AccessVolume 12, Issue 12, Pages 7516 - 75287 March 202220462069https://repositorio.unab.cl/xmlui/handle/ria/24234The electronic structure and spectroscopic properties of [AuCl(CNR)] and [AuCl(CO)] (R =-H,-CH3,-Cy) complexes with d10-d10type 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. © 2022 Royal Society of Chemistry. All rights reserved.enCharge transfer; Density functional theory; Electronic structure; Intermetallics; Quantum chemistryArtículo