Multifunctional Ru(II)‐Biquinoline Dicarboxylic Acid Complex: Probing Its Catalytic and Sensing Properties via Experimental and DFT Studies

A novel [Ru(biq(COOH) 2 ) 3 ] 2+ complex (biq(COOH) 2 = 2,2’‐biquinoline‐4,4’‐dicarboxylic acid) has been synthesized and investigated for its dual functionality in both catalytic and sensing applications. Spectroscopic analysis confirmed the structural integrity and coordination environment of [Ru(biq(COOH) 2 ) 3 ] 2+ complex. The density functional theory computations were employed to know the electronic structure, frontier molecular orbitals, and potential interaction modes with the [Ru(biq(COOH) 2 ) 3 ] 2+ complex. Computational models provided insights into charge distribution, ligand‐to‐metal charge transfer, and the probable catalytic and sensing mechanisms. The complex displayed notable sensing behavior toward selected metal ions, viz Cu 2 + and Co 2 + ions with strong binding affinity and selectivity. These interactions were supported by titration studies and the Benesi‐Hildebrand plot revealed 1:1 stoichiometry. The catalytic potential of [Ru(biq(COOH) 2 ) 3 ] 2+ was demonstrated in the dehydrogenative coupling of alcohols, particularly in the efficient one‐pot synthesis of 1,3‐diphenyl‐1‐propanone, exhibiting high selectivity and good yield under mild conditions via hydrogen transfer mechanism. The computational results also integrated with the experimental data and highlighted the potential of [Ru(biq(COOH) 2 ) 3 ] 2+ complex as a promising multifunctional system with synergistic catalytic and chemosensing capabilities.