Nonlinear optical properties of flavylium salts: A quantum chemical study

Bogdan E.; Rougier L.; Ducasse L.; Champagne B.; Castet F.

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Nonlinear optical properties of flavylium salts: A quantum chemical study

机译：黄酮盐的非线性光学性质：量子化学研究

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Ab initio calculations have been carried out to unravel the relationships between the structure and the first hyperpolarizability in flavylium derivatives, with the aim to design efficient second-order nonlinear optical (NLO) switching compounds. Large contrasts of the first hyperpolarizability have been obtained along the pH-controlled and photoinduced transformations for specific combinations of chemical substituents in the 4′- and 7-positions, which demonstrates that these multistate systems should behave as highly efficient molecular NLO switches.

机译：为了设计有效的二阶非线性光学（NLO）开关化合物，已经进行了从头算计算来揭示黄酮衍生物的结构与第一超极化性之间的关系。沿着4位和7位化学取代基的特定组合，沿着pH值控制的转换和光诱导的转换，已经获得了第一个超极化性的巨大反差，这表明这些多态系统应表现为高效的分子NLO开关。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第32期|共6页
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Bogdan E.; Rougier L.; Ducasse L.; Champagne B.; Castet F.;
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1. Nonlinear optical properties of flavylium salts: A quantum chemical study [J] . Bogdan E., Rougier L., Ducasse L., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第32期

机译：黄酮盐的非线性光学性质：量子化学研究
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Nonlinear optical properties of flavylium salts: A quantum chemical study

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