Theoretical study on electronic spectra and aurophilic attraction in complexes

The aurophilic attraction and the spectroscopic properties of [ Au 3 ( MeNCOMe ) 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.