Quantum Chemical Computational Studies on a vic-Dioxime Ligand and Its Nickel Complex

Year 2017, Volume: 18 Issue: 3, 640 - 653, 30.09.2017

Ayşin Zülfikaroğlu

https://doi.org/10.18038/aubtda.292591

Abstract

In this study, the structural and bonding
characteristic of 1-(2,6-Dimethylphenylamino)propane-1,2-dione
dioxime ligand and its nickel(II) complex were examined by
means of quantum chemical computations. Primarily, comprehensive calculations
were performed on these compounds at the DFT, HF and semi-empirical levels of
theory by using different basis sets. The structural accuracy of ligand and
complex were investigated by comparing the calculated values to the bond
lengths and angles measured in X-ray structures. Then, comparison of the
methods was applied by considering quality factors calculated for different
basis sets of each method. The theoretical
structural studies on ligand and complex were carried out by UV-Vis, FT-IR and
NMR spectral analysis. The calculated vibrational bands, electronic absorption spectrum and NMR chemical shifts were determined to be consistent with the
experimental results. In additional, the characteristic of the metal-ligand
interactions were demonstrated by natural bond orbital (NBO) analysis.

Keywords

vic-Dioxime, Nickel(II) complex, DFT, HF

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