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

被引：5

作者：

Assis Oliveira, Leonardo Bruno ^{[1
]}

Adriano Junior, Luizmar ^{[2
]}

Colherinhas, Guilherme ^{[1
]}

机构：

[1] Univ Fed Goias, CEPAE, Dept Fis, Campus Samambaia, BR-74690900 Goiania, Go, Brazil

[2] Univ Fed Goias, Proreitoria Pesquisa & Inovacao, Campus Samambaia, BR-74690900 Goiania, Go, Brazil

来源：

NEW JOURNAL OF CHEMISTRY | 2018年 / 42卷 / 14期

关键词：

NONLINEAR-OPTICAL PROPERTIES; KETO-ENOL EQUILIBRIUM; POTENTIAL FUNCTIONS; MONTE-CARLO; BASIS-SETS; 2ND-ORDER; CONSTANTS; RESPONSES; ATOMS; FIELD;

D O I：

10.1039/c8nj01842a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 (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.

引用

页码：12032 / 12044

页数：13

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