Solvent effects on the electrical and magnetic spectroscopic properties of azo-enaminone derivatives in methanol and in water

Abstract

We have investigated the solvent effects on the nonlinear and spectroscopic optical properties of some azo-enaminone molecules in the gas phase and in methanol and water solutions. Using the sequential Monte Carlo/Quantum Mechanics (S-MC/QM) approach, we have included the polarization of the solute due to the solvent medium. We have carried out TD-CAM-B3LYP/6-311++G(2d,2p) theoretical calculations for the electronic transitions. Solvatochromic deviations up to 25 nm in solution were observed for azo-enaminones in enol forms. Our CAM-B3LYP/6-311+G(d) calculations have indicated that the β_HRS values may increase up to 100% when compared with the respective gas phase results. The magnetic signature of oxygen atoms was significantly affected by the inclusion of solvation effects.