Solvatochromism and Theoretical Studies of Dicyanobis(phenylpyridine)iridium(III) Complex Using Density Functional Theory

Luminescent cyanometallate [Ir(ppy)2(CN)2]– (ppy = C6H5C5H4N) has recently gained attention due to its desired photophysical properties. Our research group reported that the shown a negative solvatochromism like [Ru(bipy)(CN)4]2–, resulting in blue-shift of UV-Vis absorption bands water. Therefore, gain insight into specific solvent-solute interaction governed by hydrogen bond solvation hydration shell, density functional theory (DFT) calculations were performed on singlet ground state and solvent environment water at B3LYP level theory. It was demonstrated, seven molecules provided good description relevant spectra: IR UV-Vis. The calculation reproduced positions intensities observed n(CºN) 2069 2089 cm–1. calculated MLCT transition wavelength 366 nm vs. measured value 358 nm, differing 8 nm. study revealed interacted with cyanide ligands through CN⋯H-OH type bonds water-water interactions (HO-H⋯OH2 bonds) involved shell around [Ir(ppy)2(CN)2]–.