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采用密度泛函理论B3LYP/6-31+G*方法对含Y型均三嗪类衍生物的6个分子(Y1-Y6)进行几何构型优化,对其最优构型采用TD-DFT(TDB3LYP/6-31+G*)计算电子吸收光谱,用有限场FF方法及自编程序计算三阶非线性光学(NLO)性质.结果表明,6个含Y型均三嗪类有机分子的三阶非线性光学系数g值为1010数量级个原子单位(10-30 esu),显示出良好的三阶非线性光学性能.在其三支链的末端引入不同的推、拉电子基团(Y2→Y6),对其电子光谱和三阶非线性光学响应具有明显的影响.引入强供电子基团,g增大幅度较大,有利于改善体系的三阶非线性光学性质,从而可获得良好的非线性光学材料.
The structures of six molecules (Y1-Y6) containing Y-type s-triazine derivatives were optimized by using density functional theory B3LYP / 6-31 + G * method. The optimal configuration of TD- TDB3LYP / 6-31 + G *), the third-order nonlinear optical (NLO) properties were calculated by the finite-field FF method and the self-programming program.The results showed that the three NLO- The order nonlinear optical coefficient, g, is 1010 orders of magnitude atomic units (10-30 esu) and shows good third-order nonlinear optical properties with different push and pull electron groups introduced at the ends of the three branches (Y2 → Y6) has obvious influence on the electronic spectra and the third-order nonlinear optical response. The introduction of a strong electron-donating group, g larger increase, is conducive to improve the third-order nonlinear optical properties of the system, resulting in good Nonlinear optical materials.