Theoretical study on electronic spectra and aurophilic attraction in [Au(MeN dbnd COMe )3]n(n=1-4) complexes
The aurophilic attraction and the spectroscopic properties of [Au(MeN dbnd COMe )3]n(n=1-4) were studied at the MP2 and density functional theory (B3LYP and PBE) levels. Theoretical calculations at the MP2 level are in agreement with experimental geometries and aurophilic attraction, and to a lower extent for PBE. The absorption spectra of these gold(I) complexes were calculated by the single-excitation time-dependent (TD) density functional method. All complexes showed MMCT and MLCT transitions interrelated with the gold-gold intermolecular distance. The values obtained at the PBE level are in agreement with the experimental range.