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

Authors : Kani ARICI, Özkan GÜL

Pages : 141-152

Doi:10.32571/ijct.469000

View : 30 | Download : 10

Publication Date : 2018-12-28

Article Type : Research Paper

Abstract :In this study, Zn insert ignore into journalissuearticles values(II); compound containing 8-hydroxyquinoline insert ignore into journalissuearticles values(L1:8-Hq); and 2-picoline insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(HF); and density functional theory insert ignore into journalissuearticles values(DFT); methods with 6-311Ginsert ignore into journalissuearticles values(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.
Keywords : 8 hydroxyquinoline, 2 picoline, HF, DFT

ORIGINAL ARTICLE URL