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

摘要

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. (C) 2019 Elsevier Ltd. All rights reserved.