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 (α) and hyperpolarizability (β) were calculated in the gas phase. Benzene (ε (dielectric constant)≤2.3), THF (ε≤7.52), dichloromethane (ε≤8.93), acetone (ε≤21.01), methanol (ε≤33.00), and water (ε≤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.