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-hydroxy...
