Synthesis, spectra and X-ray crystallography of dipyridin-2-ylmethanone oxime and its CuX2(oxime)2 complexes: Thermal, Hirshfeld surface and DFT analysis

Warad, Ismail and Abdoh, Muneer and Ali, Anas Al and Naveen, S. and Kumara, Karthik and Zarrouk, Abdelkader and Lokanath, N. K. (2018) Synthesis, spectra and X-ray crystallography of dipyridin-2-ylmethanone oxime and its CuX2(oxime)2 complexes: Thermal, Hirshfeld surface and DFT analysis. Journal of Molecular Structure, 1154. 619 - 625. ISSN 0022-2860

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Official URL: https://doi.org/10.1016/j.molstruc.2017.10.087

Abstract

Dipyridin-2-ylmethanone oxime (C11H9N3O), was prepared using di-2-pyridyl ketone. The oxime ligand and its neutral CuX2 (oxime)2 (X = Cl or Br) complexes have been identified with the aid of several spectroscopic techniques such as: IR, EI-MS, EA, UV–visible, TG, 1H-NMR and finally the structure of the free oxime ligand was confirmed by X-ray diffraction studies. The oxime crystallizes in the monoclinic space group P21/c, with cell parameters a = 8.8811 (8) Å, b = 10.6362 (8) Å, c = 11.2050 (8) Å, β = 109.085 (4) º, V = 1000.26 (14) Å3 and Z = 4. The molecular conformation is stabilized by a strong intramolecular OH⋯N hydrogen bonding between the hydroxyl group of the oxime moiety and the nitrogen of the pyridine ring. Since the oxime structure was solved by XRD, the ligand structure parameters like bond length and angles were compared to the DFT computed one, the UV–visible to TD-SCF and Hirshfeld surface to MEP analysis.

Item Type: Article
Uncontrolled Keywords: Copper(II) complex, Oxime, FT-IR spectrum, DFT, XRD
Subjects: D Physical Science > Physics
Divisions: Department of > Physics
Depositing User: lpa manjunath user
Date Deposited: 16 Oct 2019 10:02
Last Modified: 16 Nov 2019 10:16
URI: http://eprints.uni-mysore.ac.in/id/eprint/9215

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