Theoretical studies on molecular structure and vibrational spectra of 8-hydroxyquinolinium picrate

Quantum chemical calculations of geometrical structure and vibrational wavenumbers of 8-hydroxyquinolinium picrate (8-HQP) were carried out by ab initio HF and density functional (DFT/B3LYP) method with 6-31++G(dp) basis set. The calculated geometric parameters of 8-HQP are presented. A detailed interpretation of the infrared spectra of 8-hydroxyquinolinium picrate (8-HQP) are also reported. Theoretical molecular frontier orbital energies of the title compound have been calculated using the method mentioned above in order to understand this phenomenon in the context of molecular orbital picture. The molecular HOMOs and LUMOs generated via HF and B3LYP method have been outlined.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The geometrical structure of 8-HQP were carried out by ab initio HF/DFT with 6-31++G(dp) basis set. ► The vibrational wavenumbers of this compound were calculated by these methods. ► The molecular HOMOs and LUMOs generated via the same methods. ► There are good agreements between the experimental results and the theoretical ones.