8-羟基喹啉衍生物的光谱性质模拟与预测

Spectral properties simulation and prediction of 8-hydroxyquinoline derivatives

采用密度泛函理论(DFT)中的B3LYP/6-311G**方法对2-甲酰基-8-羟基喹啉、5-甲酰基-8-羟基喹啉及7-甲酰基-8-羟基喹啉进行了理论计算与分子模拟,结果表明理论计算与模拟的红外光谱吸收峰和核磁共振化学位移与实验值高度吻合。并对尚未有文献报道的3、4和6位甲酰基取代的8-羟基-喹啉衍生物光谱性质进行了理论预测。

Theoretical computation and molecular simulation of the compounds including 2-formyl-8-hydroxyquinoline, 5-formyl-8-hydroxyquin-oline, and 7-formyl-8-hydroxyquino-line, were performed using density functional theory（DFT） at B3LYP/6-311G＊＊ level. The results showed that IR and ~1 H NMR data obtained from the theoretical simulation were conformed by their values obtained from experiments very well. The spectral properties of unreported 3,4 and 6-formyl substituted 8-hydroxyquinoline derivatives were also theoretically predicted.