Solvent-Dependent Non-Linear Optical Properties of 5,5′-Disubstituted-2,2′-bipyridine Complexes of Ruthenium(II): A Quantum Chemical Perspective

In this research article, we reported solvent effects on non-linear optical (NLO) properties of 5,5'-disubstituted-2,2'-bipyridine complexes of ruthenium. The polarizability (alpha) and hyperpolarizability (beta) were calculated in the gas phase. Benzene (epsilon (dielectric constant) = 2.3), THF (epsilon = 7.52), dichloromethane (epsilon = 8.93), acetone (epsilon = 21.01), methanol (epsilon = 33.00), and water (epsilon = 80.10) were used by density functional theory. These solvents cover a wide range of polarities. The results of theoretical investigation showed that the non-linear optical properties were significantly increased with the increase in solvent polarity. The results of this study also showed that similarly to structural modifications, polarity of the medium may play a significant role in modulating the NLO properties.