原子与分子物理学报2016，Vol.33Issue(2)：201-208,8.DOI:103969/j.issn.1000-0364.2016.04.003
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
摘要
Abstract
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Key words
Benzothiazole/Electronic spectrum/Reorganization energy/Nonlinear optics/Density functional theory分类
化学化工引用本文复制引用
任忠海,王冬梅,丁伟璐,严云峰..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[J].原子与分子物理学报,2016,33(2):201-208,8.基金项目
国家青年基金(51303188) （51303188）
宝鸡文理学院重点学科项目(JK1019) （JK1019）
