Solvent Effects on the Nonlinear Optical Responses of Anil Derivatives.

This contribution addresses the solvent effects on the second-order nonlinear optical responses of three representative anil derivatives, and in particular on their variations upon switching between the enol-imine and ketoamine forms. The impact of solute-solvent interactions is investigated by means of ab initio and DFT calculations in which solvent effects are included through the polarizable continuum model. In addition, for one of the compounds, Hyper-Rayleigh Scattering experiments and ab initio calculations are combined to highlight the impact of the solventinduced equilibrium displacement. These studies show that the global solvent effect on the nonlinear optical responses originates from both the displacement of the tautomeric equilibrium and from the modification of the second-order nonlinear optical response of the individual tautomeric forms. [ABSTRACT FROM AUTHOR]