摘要
在 ZINDO方法基础上 ,按完全态求和 (SOS)公式编制了计算三阶非线性光学系数γijkl的程序 ,研究了多取代巴比妥酸系列衍生物分子的结构 ,光谱和三阶非线性光学系数 γ(- ω;- ω,ω,ω) ,γ(0 ;0 ,0 ,0 ) .除了通常的 D- π- A结构外 ,还研究了 D- A-D结构 .对这些 NL O生色团分子的结构与三阶 NLO性质的关系给予系统的理论研究 .考察了给体 ,桥 ,受体变化 ,D- π- A结构及 D- A- D结构对 γ的影响 ,结论是 :1 .氧代巴比妥酸受体三阶 NLO系数高于硫代巴比妥酸受体 . 2 .芳基给体取代基与烷基给体取代基相比 ,不仅热稳定性高于后者 ,而且 γ值亦高于后者 ,从而设计了一系列有实际应用价值的热稳定性好。
On the basis of ZINDO, the program for calculating the third order NLO susceptibility γ ijkl was devised according to the sum over state expression. The structure, electron spectra, γ(-ω;-ω,ω,ω ), and γ (0;0,0,0) of a series of multi substituent babituric acid derivative molecules were studied. The influence of donor π conjugated bridge, acceptor, D π A, D A, D A D structure on the γ was examined. The conclusion is that, 1. the γ values of oxo babituric acid higher than thio babituric acid. 2. Thermal stability and the values of γ of the aryl donor substituent enlarge as compared with the alkyl donor substituent. At last, we designed excellent NLO materials which have practical applications with bigger γ and good thermal stability.
基金
国家自然科学基金! (2 99730 10
2 98730 16)
关键词
分子设计
NLD材料
巴比妥酸系列衍生物
NLO性质
nonlinear optical materials, molecular devices, third order nonlinear optical susceptibility, a serials of babituric acid derivatives
