2024-01-152024-01-152018OLIVEIRA, Leonardo Bruno Assis; ADRIANO JÚNIOR, Luzimar; COLHERINHAS, Guilherme. Solvent effects on the electrical and magnetic spectroscopic properties of azo-enaminone derivatives in methanol and in water. New Journal of Chemistry, Londres, v. 42, n. 14, p. 12032-12044, 2018. DOI: 10.1039/C8NJ01842A. Disponível em: https://pubs.rsc.org/en/content/articlelanding/2018/nj/c8nj01842a. Acesso em: 15 set. 2023.1144-0546e- 1369-9261https://pubs.rsc.org/en/content/articlelanding/2018/nj/c8nj01842aWe 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 βHRS 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.engAcesso RestritoArtigo10.1039/C8NJ01842A