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 O–H⋯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. © 2017 Elsevier B.V.

Title

Journal of Molecular Structure

Publisher

Elsevier B.V

Publisher Country

Netherlands

Indexing

Thomson Reuters

Impact Factor

1.78

Publication Type

Prtinted only

Volume

1154

Year

2018

Pages

619-625