摘要
8-羟基喹啉席夫碱与不同的金属离子配位,可以有效调控发光波长.采用密度泛函理论B3LYP方法对8-羟基喹啉席夫碱衍生物Ag、Zn金属配合物进行结构、紫外可见光谱和非线性光学性质研究.结果表明,烷氧链长度对银配合物结构影响不大,进而对银配合物紫外可见光谱的影响也不大.但烷氧链长度变化明显改变锌配合物的结构,导致前线分子轨道的改变进而影响其性质.Ag和Zn配合物的最低能量跃迁均主要是π→π*(LC,LLCT)和d→π*(MLCT)电荷跃迁贡献.Ag和Zn配合物具有较高的二阶超极化率,Zn配合物中2种分子同时具有良好的一阶和二阶超极化率.
The emission wavelength of 8-hydroxyquinoline Schiff base with different metal ion coordination can be effectively con- troled. In this paper, geometry structure, UV-Vis spectra, and nonlinear optical properties for series of 8-hydroxyquinoline ramification of sehiff base metal complexes were studied by density functional theory （DFT） with B3LYP method. Results showed that the chain length of the oxygen alkyl has little effect on the structure of the silver complexes, but has significant impact on that of zinc complexes. Meanwhile, the chain length of the oxygen alkyl also has little effect on the UV-Vis spectra for the silver complexes. The lowest energy excitation of silver complexes are d→π＊ and d→π transitions, and d→π＊ is the main transition for zinc complexes. Such complexes have the high rate of second-order hyperpolarization and two molecules of zinc complexes have both good first and second-order hyperpo-larization.
出处
《四川师范大学学报（自然科学版）》
CAS
北大核心
2015年第6期898-904,共7页
Journal of Sichuan Normal University（Natural Science）
基金
国家自然科学基金(51172150)
