Molecular structure of Zn (II) compound containing 8-hydroxyquinoline and 2-picoline ligands [I], theoretical HF and DFT studies [II]

Abstract

In this study, Zn (II) compound containing 8-hydroxyquinoline (L1:8-Hq) and 2-picoline (L2: 2P) ligands was prepared and its elemental analysis was recorded. Infrared spectra of the ligands and the compound were obtained. The structure of the prepared compound was determined approximately based on the spectroscopic and analytical results. The infrared vibration frequencies of the prepared compound were calculated theoretically employing the ab-initio Hartree-Fock (HF) and density functional theory (DFT) methods with 6-311G(dp) basis set. Finally, the vibrational frequency values of the compound obtained both experimentally and theoretically were compared in details. It was observed that all the experimental and theoretical results are in good agreement with the literature.