【摘要】 采用密度泛函B3LYP方法,使用6-31G(d)基组优化双联吡咯啉锌配合物(a)和双(5,5’,7-三甲基)-联吡咯啉锌配合物(b)的几何结构,在获得稳定构型的基础上,讨论了体系的光物理性质.计算得到的吸收光谱值和实验值吻合,通过前线分子轨道分析表明,主要跃迁是卟啉配体的π到π*跃迁,Zn原子对跃迁的贡献很小,这和8-羟基喹啉铝中Al原子起到的作用相似.更多还原

【Abstract】 By using the density functional theory B3LYP method and on the basis of 6-31G(d)basis set,the geometry of complexes a and b are optimized.According to the stable geometry,photophysical properties are discussed.The results show that the theoretical values are agreement with the experimental ones.By analysis of the frontier molecular orbitals,the main transition is from the π bonding orbitals to the π~* antibonding orbitals,the zinc is very minor to the transition contribution.This point is analogous to the aluminum of the tris(8-hydroxyquinolinato) aluminum.更多还原