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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、有优良非线性光学性质的分子
Based on the ZINDO method, a program to calculate the third-order nonlinear optical coefficient γijkl was compiled according to the complete state summation (SOS) formula. The structures, spectra and third-order nonlinear optics of the polysubstituted barbituric acid derivatives were studied. In addition to the usual D-π-A structure, the D-AD structure has also been studied. The color of these NL O colors The relationship between the molecular structure and the third-order NLO properties is systematically investigated. The effects of donor, bridge, acceptor, D-π-A structure and D- The third order NLO coefficient of oxobarbituric acid receptor is higher than that of thiobarbituric acid receptor.2.Compared with alkyl donor substituents, aryl donor substituents are not only more thermostable than the latter , But also γ value is higher than the latter, thus designed a series of practical applications of good thermal stability, excellent nonlinear optical properties of molecules