三氟甲基化二芳基乙烯二阶NLO性质的研究  

Study on second-order nonlinear optical properties of trifluoromethylated diaryl ethylene compounds

作　　者：金磊 刘晓东 荆丽雪 仇永清[1] 苏忠民[1] JIN Lei;LIU Xiao-dong;JING Li-xue;QIU Yong-qing;SU Zhong-min(Institute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,Changchun 130024,China;Dandong No.2High School,Dandong 118000,China)

机构地区：[1]东北师范大学化学学院功能材料化学研究所,吉林长春130024 [2]丹东市第二中学,辽宁丹东118000

出　　处：《分子科学学报》2019年第5期405-410,共6页Journal of Molecular Science

基　　金：吉林省教育厅“十二五”科学技术研究规划项目(吉教科合字[2016]第494号)

摘　　要：采用密度泛函理论(DFT)方法,对三氟甲基化二芳基乙烯(DAE)系列化合物的几何结构、第一超极化率及吸收光谱进行了研究.结果表明,只有在开闭环或通过将X由C变为N造成DAE骨架改变时,体系的几何构型会发生较大的变化,而将Y由H变为F或者改变R基团,对键长影响甚微.但是引入F取代基,无论是开环还是闭环体系,都使得体系的电荷转移特征发生较大变化,导致F取代体系的二阶非线性光学(NLO)系数减小;取代基R及DAE骨架原子改变对二阶NLO系数影响不大.带有吸电基团F的体系2c,2o和4c,4o,在开闭环的转换过程中体系的二阶NLO性质有显著的调节作用.Density functional theory(DFT)method was used to study the geometrical structure,the first hyperpolarizability and the absorption spectra of a series of trifluoromethylated diaryl ethylene.The results show that the geometric configuration of the system will change only when switching between open and close rings or changing X from C to N to change the DAE framework,while changing Y from H to F or replacing R group,the bond lengths have little effect.But upon the introduction of the substituent F,whether in the open or close rings,it will make the system a larger charge transfer,resulting in a decrease in the second order NLO response of the F-substituted system.The substitution of R and the change of DAE framework atoms has little effect on the second-order NLO coefficient.The systems 2c,2o,4cand 4owith the absorbing group F have a significant effect on the second-order NLO properties of the system during the conversion of the open-close ring.

关 键 词：二芳基乙烯 二阶非线性光学性质 吸收光谱 密度泛函理论 

分 类 号：O641[理学—物理化学]