8-羟基喹啉衍生物密度泛函理论的研究

A density functional theory study of 8-hydroxyquinoline derivatives

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。

Two new 8-hydroxyquinoline derivatives, 5- [ （ 4-styryl-benzylidene ） -amino ] -quinolin-8-ol （ 1 ） and 5- [ （ 4-bromo-2fluoro-benzylidene） -amino ] -quinolin-8-ol （2） were studied by the method of B3LYP on the level of 6-31 G （ d, p） , using density functional theory of quantum chemical. The geometric structures, electronic structure, frontier molecular orbital and electronic absorption spectrum of the compounds （1） and （2）, were investigated. The results indicate that HOMO and LUMO energy of molecular system become low with the introduction of the substituents, and electronic absorption spectrum accords with experimental data basically.