Metal-Induced Phosphorescence in (Pentafluorophenyl)gold(III) Complexes

The complexes [Au(C6F5)2(4-X-Py)2]ClO4 (X = CN (1), H (2), CH3 (3)) and [Au(C6F5)Cl2(4-X-Py)] (X = CN (4), H (5), CH3 (6)) have been synthesized. The crystal structure of complexes 1, 3·0.5Et2O, 4, and 5 have been determined by X-ray diffraction methods. The photophysical behavior of all complexes has been studied experimentally through UV/vis spectroscopy and photoluminescence studies. TD-DFT calculations and full optimization of the ground state (S0) and lowest triplet excited state (T1) have been carried out in order to assign the photophysical properties of the complexes.