We report the theoretical and experimental investigations of structure–property relationships for [Formula: see text] at the wavelength of 800[Formula: see text]nm in three D-[Formula: see text]-A-[Formula: see text]-A type chalcone derivatives. Theoretically, the second hyperpolarizability [Formula: see text] at the wavelength of 800[Formula: see text]nm is numerically computed from the combination of density functional theory and semi-empirical method. Experimentally, we synthesize these three chalcone derivatives and investigate their nonlinear optical (NLO) properties using the femtosecond-pulsed [Formula: see text]-scan measurements at 800[Formula: see text]nm. It is shown that the dependence of the measured [Formula: see text] on the molecular structure has a trend, consistent with that of computational [Formula: see text]. These results indicate that the enhancement of the NLO response can be realized by design of the electron donating strength in the D-[Formula: see text]-A-[Formula: see text]-A type molecule.

中文翻译：

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新型D-π-A-π-A型查尔酮衍生物三阶光学非线性的计算和实验研究：(1E,4E)-1-(4-取代)-5-phenylpenta-1,4-dien-3 -一

我们报告了[公式：见文本]在波长为 800[公式：见文本]nm 的三个 D-[公式：见文本]-A-[公式：见文本]中的结构-性能关系的理论和实验研究-A型查耳酮衍生物。理论上，结合密度泛函理论和半经验方法，对波长800[公式：见文本]nm处的第二超极化率[公式：见文本]进行了数值计算。在实验上，我们合成了这三种查耳酮衍生物，并使用飞秒脉冲[公式：见文本]-在 800 [公式：见文本]nm 处扫描测量来研究它们的非线性光学 (NLO) 特性。结果表明，实测[公式：见文]对分子结构的依赖性有趋势，与计算[公式：见文]一致。