含Schiff碱基噻唑衍生物二阶NLO性质的理论研究

采用密度泛函理论B3LYP/6-311G**方法,对一系列含Schiff碱基噻唑衍生物的二阶非线性光学(NLO)性质和电子光谱进行了研究.结果表明,分子中推、拉电子取代基强度的提高,噻唑环数的增加以及Schiff碱基的引入有利于提高分子的βtot值.光谱数据显示,分子中HOMO轨道向LUMO,LUMO+2及LUMO+3轨道的电子跃迁对分子的电子光谱有重要贡献.该系列化合物由于具有较大的二阶NLO响应与良好的透光范围,可以作为潜在的NLO材料.

Theoretical study on the second-order nonlinear optical properties of thiazole derivatives with schiff base

Density functional theory B3LYP/6-311G** method was adopted to investigate the second-order NLO properties and electronic spectra of a series of thiazole derivatives with schiff base.The results showed that the βtot value of the all moleculars were improved significantly with the enhancement of the push-pull electronic strength of the substituent groups,and the increase in the number of thiazole rings and the introduction of schiff base.Spectral data showed that the electron transition between the HOMO orbital and the LUMO or LUMO+2 or LUMO+3 orbital had an important contribution to the electronic spectra of the molecules.All the compounds can be used as potential NLO materials because of their high second-order NLO response and appropriate light transmission range.