Diversities in the chelation of aroylhydrazones towards cobalt(II) salts: Synthesis, spectral characterization, crystal structure and some theoretical studies

Mangalam N. A. , Kurup M. R. P. , Suresh E., KAYA S. , Serdaro G.

JOURNAL OF MOLECULAR STRUCTURE, vol.1232, 2021 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1232
  • Publication Date: 2021
  • Doi Number: 10.1016/j.molstruc.2021.129978


Five cobalt complexes synthesized from two aroylhydrazones were characterized by elemental analyses, thermogravimetric analysis, molar conductivity, magnetic susceptibility measurements, IR and electronic spectra. Single crystal X-ray structure of one of the complex is also reported and it got crystallized in triclinic space group P (1) over bar and the crystal structure shows a distorted octahedral geometry around the metal center. Spectral data reveal that both the aroylhydrazones are tridentate and coordinate through the azomethine nitrogen, hydrazonic oxygen, and pyridyl nitrogen. Magnetic susceptibility measurements confirm the paramagnetic nature of the Co(II) complexes and one of the complex was found to be diamagnetic in nature. Additionally, HF/6-311G(d,p)/LANL2DZ calculations were performed to predict the possible intramolecular interactions contributing to the lowering of the stabilization energy. Accordingly, pi -> pi* transitions were found to be responsible for the stabilization energy for the ligands and their cobalt complexes. To describe and discuss the chemical reactivity and stability of synthesized complexes, quantum chemical parameters like frontier orbital energies, hardness, softness, energy gap, electronegativity, chemical potential, electrophilicity, polarizability and dipole moment were calculated. Also, the main electronic structure principles such as maximum hardness, minimum polarizability, and minimum electrophilicity principles were considered to evaluate the stability of the complexes. (C) 2021 Elsevier B.V. All rights reserved.