DFT研究给/吸电子取代基对D-π-A型苯并噻唑衍生物光电性质及非线性光学性质的影响  

Influence of donor/acceptor substitution on photoelectric properties and nonlinear optical properties of D- π- A benzothiazole derivatives: a DFT study

作　　者：任忠海[1] 王冬梅[2] 丁伟璐 严云峰[4] 

机构地区：[1]广东出入境检验检疫局检验检疫技术中心,广州510000 [2]宝鸡文理学院化学化工学院,宝鸡721013 [3]北京理工大学化学化工学院,北京100081 [4]中国科学院兰州化学物理研究所,兰州730000

出　　处：《原子与分子物理学报》2016年第2期201-208,共8页Journal of Atomic and Molecular Physics

基　　金：国家青年基金(51303188);宝鸡文理学院重点学科项目(JK1019)

摘　　要：采用密度泛函理论(DFT)B3LYP方法计算了苯并噻唑及其三种D-π-A型衍生物的电子结构、电子光谱及重组能,同时结合有限场(FF)方法计算了它们的二阶非线性光学系数βtol值,从而探索取代基与分子的电荷分布、电子光谱及非线性光学性质的关系.计算结果显示,在母体分子的2,5位同时引入给/吸电子基团,2位碳原子的电荷布居发生较大变化,且分子的HOMO能级升高,LUMO能级降低,能隙减小,吸收和发射光谱发生显著的红移,增大了二阶非线性光学系数βtol.随着取代基吸电子能力的增强,分子的电子重组能逐渐变大,而空穴重组能的变化却不大,同时分子的偶极矩有所增加,有利于产生二阶非线性光学活性.The B3LYP method of density functional theory （DFT） was employed to calculate the photoelectric properties and reorganization energy of benzothiazole and its derivatives. In addition, the nonlinear optical （NLO） coefficients of all the molecules were calculated with a finite field （FF） approach. The calculated results demonstrated that the introduction of the electron donating groups and the electron withdrawing groups at 2,5 po- sition could dramatically change the molecular charge distribution of C2, decrease the frontier molecular orbital energy gap, make the absorption and emission spectrum red shift, and increase the second - order nonlinear opti- cal coefficient. Moreover, as the strengthening of the electron withdrawing group capacity, the hole reorgani- zation energy has no significant change while the electron reorganization energy is increased. Meanwhile, the in- creasing dipole moment is benefit to second -order nonlinear optical activity.

关 键 词：苯并噻唑 电子光谱 重组能 非线性光学性质 密度泛函理论 

分 类 号：O641[理学—物理化学]