Spectral, structural, and theoretical investigation of a cationic Nickel(II) complex with N4S2-donor Schiff-base ligand and perchlorate counterions

Rostami F., Abedi M., Shamkhali A. N. , AKKURT M. , ÇELİK Ö., Mahmoudi G., ...More

JOURNAL OF MOLECULAR STRUCTURE, vol.1224, 2021 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1224
  • Publication Date: 2021
  • Doi Number: 10.1016/j.molstruc.2020.129281


A reaction between a hexadentate pyridine-based ligand (L) [pyridine-2-ylmethylene][2-({2-[(2-{[pyridine2 ylmethylene]amino}phenyl)thio]ethyl}thio)phenyl]aminewith ) gave the complex of [NiL](ClO4)(2)center dot H2O. This synthesized complex has been characterized by a variety of physico-chemical techniques. Based on the structural data, the geometry of NiN4S2 cationic complex is slightly distorted-octahedral. The asymmetric unit consisted of one Schiff-base ligand (L), one Ni(II) ion, two disordered perchlorate counterions, and one water molecule. The crystal packing analysis also showed O-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogenbonding interactions form a three-dimensional (3D) supramolecular structure. Moreover, Hirshfeld surface analysis ratified the effective role of perchlorate anions and water molecules in the formation and stabilization of the crystal packing. Also, density functional theory calculations were used to analyze the electronic structure of the complex which gave us consistent results with the obtained experimental data for the complex. (c) 2020 Elsevier B.V. All rights reserved.