DFT/TD-DFT studies on electronic and photophysical properties of Auranofin: A reference Au(I) complex

Abstract

A systematic analysis based on DFT and TD-DFT calculations of the structural, electronic and photophysical properties was performed for auranofin, a drug commonly used as reference compound for medicinal applications. A correspondence was found between DFT optimized structural parameters and X-ray data. IR calculations indicate that this spectroscopy cannot differentiate between isomers obtained with and without dispersion for this gold(I) compound. However, from UV–vis, their geometrical structural differences appear as different features when their spectra are compared. It is also shown that this molecule is photosensitive in such a way that the excitation-emission process induces a bending of the P-Au-S motif, giving place to a phosphorescence phenomenon, described from TD-DFT calculations including spin-orbit.