【摘要】 采用量子化学有限场FF/HF方法,计算了水杨醛缩苯胺类双希夫碱及其衍生物的电子结构及二阶非线性光学系数.在分子水平上考察了电子给体、受体对二阶非线性光学系数的影响.结果表明,取代衍生物的二阶非线性光学系数均大于非取代母体,其中在苯二胺桥上连有吸电子基,在亚水杨基上连有给电子基,其衍生物的β值最大,为母体分子的5倍.更多还原

【Abstract】 The electronic structures and the non-linear optical properties of bis(salcyladiminato) schiff base and their derivatives have been studied using FF/HF method.The effects of electron donor/acceptor on nonlinear optical property were examined at the molecular level.As a result,the NLO coefficients of the substituted compounds are all larger than the unsubstituted compound.Among them, the β value of compound 4 is the largest one.The results may be provided some informations in order to understand the rlationship between molecular structure and NLO property of chromophor.更多还原