2,2'-Bipyridyl Chelated Ru(II)-Annulated NHC Complex of 1-Methyl-2-Pyridin-2-Yl-2H-Imidazo[1,5-a]Pyridin-4-Ylidene: Synthesis, Structure, Optical Properties, and DFT Interpretation
Abstract
This article depicts the synthesis of Ru(II)-NHC complex, [Ru(bpy)(NHC)(CH3CN)2][PF6]2 (2); [NHC = 1-methyl-2-(pyridyl)imidazo[1,5-a]pyridine-2-yiledene] via Ag(I)-carbene trans-metallation process. X-ray diffraction studies of the compound 2 elucidate the triclinic crystal system of single crystal with distorted octahedral geometry. To insight into the structure, and optoelectronic properties; DFT (density functional theory) and TDDFT (time-dependent density functional theory) studies were performed, and the absorption spectra are of ILCT (intra-ligand charge transfer transitions) character along with large contribution of MLCT transition (metal-ligand charge transfer transitions) in complexes. The compound 2 is fluorescent active due to presence of fluorophore 2,2-bipyridine (bpy). Hirshfeld model studies were also performed of the crystal structure to illustrate the nature of intermolecular interactions present in the structure in the crystalline environment, and the molecule possess several C-H…F- weak H-bonding interactions. The molecule is aim to pave the way towards a new pro-apoptotic and antimicrobial compound against various cancer cells and also a useful pre-catalyst for different types of hydrogenation reactions.