Zinc(II) and mercury(II) iodide complexes containing 2-pyridinealdoxime compound: synthesis, characterization, crystal structure determination and DFT study

  • Vahid AmaniEmail author
  • Darioush Sharafie
  • Naghmeh Faal Hamedani
  • Mohamad NasehEmail author
Original Paper


Two novel mononuclear complexes of [Zn(paoH)2(pao)]2[ZnI4] (1) (paoH is 2-pyridinealdoxime or pyridine-2-aldoxime and pao is 2-pyridinealdoximato) and [Hg(paoH)I2] (2) were prepared from the reactions of ZnI2 and HgI2 salts with 2-pyridinealdoxime ligand, respectively, in methanol. The empirical formulae of these complexes were established by elemental analyses (CHNO). Subsequently, these complexes were characterized by 1H NMR, 13C{1H}NMR, IR and UV–Vis spectroscopic techniques. Moreover, the crystal structures of these complexes were characterized using single-crystal X-ray diffraction. The X-ray crystallographic analyses reveals that the structure of 1 consists of two [Zn(paoH)2(pao)]+ cationic parts and one [ZnI4]2− anionic part. In the cationic parts, the Zn(II) cation has a distorted octahedral coordination environment by six nitrogen atoms from two 2-pyridinealdoxime and one 2-pyridinealdoximato ligands, and in the anionic part, the Zn(II) cation has a distorted tetrahedral coordination environment with four iodide anions. Also, in complex 2, the Hg(II) cation has a distorted tetrahedral coordination environment by two nitrogen atoms from two 2-pyridinealdoxime ligands and two iodide anions. Furthermore, the crystal packing diagram of both complexes is stabilized by intermolecular π···π interactions (in 1 and 2) and intermolecular O–H···O (in 1 and 2), C–H···O (in 1) and O–H···I (in 2) hydrogen bonds. The density functional theory calculations are carried out for the evaluation of the studied structures. The TD-DFT calculations, NBO analysis, complex stability by binding energy and Wiberg bond indices analysis for complexes have been performed by DFT calculations.


Crystal structure Zn(II) and Hg(II) complexes 2-Pyridinealdoxime and 2-pyridinealdoximato ligands TD-DFT NBO WBI Binding energy 



Financial support by Farhangian University, Technical and Vocational University and Dezful Branch of Islamic Azad University is gratefully acknowledged.


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Copyright information

© Iranian Chemical Society 2019

Authors and Affiliations

  1. 1.Department of ChemistryFarhangian UniversityTehranIran
  2. 2.Department of Chemistry, Faculty of Valiasr, Tehran BranchTechnical and Vocational University (TVU)TehranIran
  3. 3.Department of Chemistry, Dezful BranchIslamic Azad UniversityDezfulIran

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