Gold(III) assisted C-N bond dissociation; Synthesis, structure, photoluminescence, and pharmacokinetic studies of 1,10^/- phenanthroline-gold(III)-N-heterocyclic carbene

Herein we present synthesis, structure, luminescence, electrochemical properties, and intramolecular Au···H−C/N(sp²/sp³) hydrogen-bonding interactions of gold(III)-N-heterocyclic carbene complex fasten with 1,10- phenanthroline (phen). Starting from the proligand 1-methyl-3-((1-methyl-1H-benzo[d]imidazol-2-yl)methyl)-1H-imidazol-3-iumhexafluorophosphate (1.HPF₆), the novel complex [Au(phen)(1)Cl][PF₆]_2, (2) has been synthesized by transmetallation method. Complex 2 is characterized by elemental analysis, IR, NMR, UV-Vis, fluorescence spectroscopy, and finally by single crystal X-ray diffraction analysis. Solid state structural analysis of complex 2 revealed gold(III) assisted C-N bond dissociation of the ligand. The bond parameters of the complex 2support square planar geometry. We compared the optoelectronic properties of 2 with that of the precursor [Au(phen)Cl₂][PF₆] to observe the influence of the NHC ligand. Electrochemical studies revealed Au(III)→Au(I) and Au(I)→Au(0) irreversible reductions. Complex 2 was also docked with B-cell lymphoma-2 (Bcl-2) and Topoisomerase proteins in order to know the affinity of the complex towards binding with different proteins. Pharmacokinetic analysis through SwissADME shows the potential of complex 2 to be used as a drug.