噻吩酰亚胺衍生物二阶非线性光学性质的DFT研究  

DFT study of second-order nonlinear optical properties of thiophenimide derivatives

作　　者：蔺彬彬 闫慧君 LIN Bin-Bin;YAN Hui-Jun(Department of Chemistry,College of Food Engineering,Harbin University,Harbin 150086,China)

机构地区：[1]哈尔滨学院食品工程学院化学系,哈尔滨150086

出　　处：《原子与分子物理学报》2025年第1期20-28,共9页Journal of Atomic and Molecular Physics

基　　金：黑龙江省自然科学基金(LH2021E095)。

摘　　要：采用密度泛函理论(DFT)CAM-B3LYP方法,计算研究了12个设计的噻吩酰亚胺衍生物的电子光谱和二阶非线性光学性质.结果表明,此类化合物有较大的第一超极化率β_(tot)值和β_(vec)值,且β_(tot)值和β_(vec)值随引入氰基数目的增加而显著增大.给/吸电子基团引起的电荷转移变化对体系β_(tot)值和β_(vec)值的影响大于分子六元杂环中N杂原子位置变化对其影响.The electronic spectra and second order nonlinear optical properties of 12 thiophenimide derivatives were calculated and studied by using density functional theory(DFT)CAM-B3LYP method.Results show that these compounds own larger first hyperpolarizability β_(tot) and β_(vec).With the increase of the number of introduced cyanogroup,the values of β_(tot) and β_(vec) increase significantly.The impact on the values of β_(tot) and β_(vec) of system caused by charge transfer of electron donating/withdrawing group is bigger than that by the change of N heteroatom position in the molecular six-membered heterocyclic ring.

关 键 词：噻吩酰亚胺衍生物 密度泛函理论 二阶非线性光学性质 电子光谱 

分 类 号：O641[理学—物理化学]