Synthesis, crystal structure, spectral properties, molecular docking, and Hirshfeld surface analysis of [Ru(bpy)₂(NHC)(AN)]⁺²

Here we present the synthesis, structures, and luminescent properties of Ru(II)-N-heterocyclic carbene (NHC) complexes fastened with 2,2(/)-bipyridine (bpy). Capitalizing silver(I)-NHC complex of the proligand 2-(4-nitrophenyl)imidazo[1,5-a]pyridin-2-ium hexafluorophosphate, (1.HPF6), novel Ru(II)-complex, [Ru(bpy)(2)(NHC)(AN)](+2), (2)[where, AN = CH3CN] has synthesized using [Ru(bpy)(2)Cl-2]. The complex is characterized by several spectroscopic techniques and finally, the solid-state structure of 2has been determined by single-crystal X-ray diffraction studies (SCXRD). The SCXRD studies revealed the distorted octahedral geometry around the Ru(II) ion of complex 2. The complexes show strong absorbance maxima at 450 nm. The complex is highly luminescent and a luminescent maximum was observed at similar to 660 nm. The intrinsic electronic characteristics of the complexes have also been supported by DFT and TDDFT studies. Molecular docking studies show a better binding affinity of 2 with Human-DNA Topoisomerase. Hirshfeld surface analysis indicates several H-H, O-H, C-H, H-F, etc. secondary non-bonding interactions.