Theorical calculations on nonlinear optical properties of choline chloride-urea deep eutectic solvent

In the present work, we show the results of theoretical calculations of nonlinear optical properties of choline chloride – urea deep eutectic solvent mixture. Deep eutectic solvents are a novel kind of solvents with similar properties to classic ionic liquids but with advantages like been easy to prepare and biodegradable. We had obtained the most stable structure using DFT optimization with M06-2X/6-311G(d,p). Then their static and dynamic (at 477 nm) first and second order hyperpolarizabilities were obtained. These results were used to estimate the third order nonlinear susceptibility showing that this solvent is promising for nonlinear optics-related application.