Theoretical study on electronic spectra and aurophilic attraction in [Au-3(MeN=COMe)(3)](n) (n-1-4) complexes

Abstract

The aurophilic attraction and the spectroscopic properties of [AU(3)(MeN=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(l) complexes were calculated by the singleexcitation 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.