几种氮氧自由基衍生物结构和非线性光学性质的理论计算研究（英文）

Computational investigation of structures and nonlinear optical properties of several nitronylnitroxide derivatives

在B3LYP/6-311＋G（d,p）水平上研究了设计的几种苯基氮氧自由基衍生物（NN）的几何结构和非线性光学性质,该类衍生物带有不同的取代基R（CH3O—,—Cl,—OH,—NH2,—NO2和—SCN（硫氰基））.计算结果表明取代基不同则第一超极化率明显不同,第一超极化率值与跃迁能相反,所选的6个体系中6a体系具有最大第一超极化率值11.772 7×10-50 C3·m^3·J^-2和最小的跃迁能值336.87kJ·mol^-1.采用TD-PBE1PBE方法研究电子跃迁性质与第一超极化率的关系,发现低跃迁能提高了体系的非线性光学相应性能.

The geometry optimization and nonlinear optical properties of phenyl nitronylnitroxide（NN）derivatives with different substituents—OCH3,—U,—OH,—NH2,—NO2 and —SCN have been investigatied at B3 LYP/6-311＋G（d,p）level.The results show that the systems with different substituents reveal obviously changing values of the first hyperpolarizabilityβ0 which is opposite to the value of transition energy.And in the system of 6 athe first hyperpolarizabilityβ0 is of the maximum value 11.772 7×10-50 C3·m3·J-2 among the six all,and 6 asystem has the smallest transition energy336.87 kJ·mol-1.The method of TD-PBE1 PBE has been used to analyze the relationship between the first hyperpolarizability and the transition property,and the lower transition energy will make the nonlinear optical response improved.