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取代位置对香豆素衍生物二阶非线性光学性质影响的DFT研究

, PP. 485-490

Keywords: 非线性光学,二阶非线性效应,密度泛函,香豆素,取代位置

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Abstract:

采用密度泛函理论(DFT)B3LYP/6-31G方法,对设计的6个不同位置取代氨基的香豆素衍生物的几何构型进行优化。在所得优化结构的基础上对这些分子的稳态二阶NLO系数β值进行计算分析,并采用含时密度泛函理论(TD-DFT)方法计算了其电子性质,研究了取代位置对香豆素类衍生物分子的二阶NLO性质的影响规律。结果表明当氨基取代在4号位时香豆素分子中的羰基表现出供电性,对分子内电荷转移非常不利,不利于提高分子的β值;当氨基取代在在3、5、6、7、8位时分子中的羰基表现出吸电性,使分子形成D-π-A构型,并且氨基在3、7位的取代能够扩大体系的共轭范围,有效增加了香豆素分子的βtot值。

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