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

Year 2018, Volume: 2 Issue: 2, 141 - 152, 28.12.2018

Kani Arıcı Özkan Gül

https://doi.org/10.32571/ijct.469000

Cited By: 2

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.

Keywords

8-hydroxyquinoline, 2-picoline, HF, DFT

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