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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-enaminones molecules in 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 done 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 βHRS values may increase up to 100% when compared with to the respective gas phase results. The magnetic signature of oxygen atoms was significantly affected by the inclusion of solvation effects.

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Publication details

The article was received on 16 Apr 2018, accepted on 12 Jun 2018 and first published on 12 Jun 2018


Article type: Paper
DOI: 10.1039/C8NJ01842A
Citation: New J. Chem., 2018, Accepted Manuscript
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    Solvent effects on the electrical and magnetic spectroscopic properties of azo-enaminone derivatives in methanol and in water

    L. B. A. Oliveira, A. Luizmar Junior and G. Colherinhas, New J. Chem., 2018, Accepted Manuscript , DOI: 10.1039/C8NJ01842A

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