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.

中文翻译：

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溶剂对甲醇和水中偶氮-烯胺酮衍生物的电和磁光谱性质的影响†

我们已经研究了溶剂对某些偶氮-烯胺分子在气相以及甲醇和水溶液中的非线性和光谱光学性质的影响。使用顺序蒙特卡洛/量子力学（S-MC / QM）方法，我们已经归因于溶剂介质的溶质极化。我们已经为电子跃迁进行了TD-CAM-B3LYP / 6-311 ++ G（2d，2p）理论计算。对于烯醇形式的偶氮-烯胺酮，观察到溶液中溶剂变色偏差高达25 nm。我们的CAM-B3LYP / 6-311 + G（d）计算已经表明，β _HRS时与相应的气相的结果比较的值可以增加高达100％。氧原子的磁性特征受到溶剂化作用的显着影响。