8-羟基喹啉衍生物密度泛函理论的研究

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.

A density functional theory study of 8-hydroxyquinoline derivatives

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 6-31G(d,p),using density functional theory of quantum chemical.The geometric structures,electronic structure,frontier molecular orbital and electronic absorption spec- trum of the compounds(1)and(2),were investigated.The results indicate that HOMO and LUMO energy of molecular system be- come low with the introduction of the substituents,and electronic absorption spectrum accords with experimental data basically.