A THEORETICAL STUDY ON 5-CHLORO-8-HYDROXYQUINOLINIUM NITRATE

In this study investigates the theoretical molecular structure of the 5-Chloro-8-hydroxyquinolinium nitrate (C9H7ClN + .NO3) by ab initio Hartree-Fock (HF), Density Functional Theory (DFT/B3LYP) using 6-31G basis set and semi-empirical models including AM1 and PM3 in order to characterize the molecule. The calculated molecular geometry of the title compound has been compared with the experimental data. The optimized bond length numbers with bond angles are in good agreement with the X-ray data. In addition, the molecular electrostatic potential (MEP) analysis of the title compound was investigated using theoretical calculation.