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运用量子化学中的密度泛函理论(TD-DFT)法,在B3LYP/6-31G(d,p)水平上,理论计算两种新型的8-羟基喹啉衍生物,5-[(4-E-苯乙烯基)-苯甲亚胺基]-8-羟基喹啉(1)和5-[(4-溴-2-氟)苯甲亚胺基]-8-羟基喹啉(2)。探讨化合物(1)和(2)的几何构型、电子结构、前线分子轨道和电子光谱性质。结果表明由于引入取代基使体系的HOMO与LUMO之间的能隙降低,增强了与金属铝配位的能力;电子吸收光谱与实验数据基本吻合。
Using the TD-DFT method in quantum chemistry, two novel 8-hydroxyquinoline derivatives, 5 - [(4- (2) and 5 - [(4-bromo-2-fluoro) benzeneimino] -8-hydroxyquinoline . The geometries, electronic structures, frontier molecular orbital and electronic spectral properties of compounds (1) and (2) were investigated. The results show that due to the introduction of substituents, the energy gap between HOMO and LUMO decreases and the coordination ability with metal aluminum is enhanced. The electron absorption spectrum basically agrees with the experimental data.