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Structural Chemistry

, Volume 30, Issue 6, pp 2289–2299 | Cite as

Synthesis, crystal structure, spectroscopic investigations, and computational studies of Ni(II) and Pd(II) complexes with asymmetric tetradentate NOON Schiff base ligand

  • Hadi KargarEmail author
  • Vajiheh Torabi
  • Alireza AkbariEmail author
  • Reza Behjatmanesh-Ardakani
  • Atefeh Sahraei
  • Muhammad Nawaz Tahir
Original Research
  • 39 Downloads

Abstract

In the present study, an asymmetric tetradentate NOON Schiff base ligand 2,2′-((4-methyl-1,2-phenylene)bis(nitrilomethylylidene))bis(4-chlorophenol) (H2L) was synthesized by condensation of 4-methylphenylenediamine with 5-chlorosalicylaldehyde. The Ni(II) and Pd(II) Schiff base complexes were synthesized from the reaction of Ni(OAc)2·4H2O and Pd(OAc)2 with the Schiff base ligand (H2L) in methanol and acetonitrile, respectively. The ligand and its complexes were characterized by FT-IR, 1H NMR, UV-Vis spectroscopy, and elemental analyses. Moreover, the crystal structure of the ligand and Pd(II) complex has been determined by single-crystal X-ray crystallography. The single-crystal X-ray analysis of PdL complex demonstrated a four-coordinated complex by two nitrogen atoms and two phenolate groups. In addition, DFT and TD-DFT calculations were done using M06-2X and B3LYP levels of theory along with Def2-TZVP and ATZP basis sets for ligand and its complexes. Theoretical IR and nature of electronic transition in TD-TDFT data were analyzed by frequency and NBO-CMO calculations.

Keywords

Asymmetric Schiff base Nickel(II) complex Palladium(II) complex Crystal structure TD-DFT NBO-CMO 

Notes

Funding information

This work received financial support from Ardakan University and Payame Noor University.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

11224_2019_1350_MOESM1_ESM.cif (420 kb)
ESM 1 (CIF 419 kb)
11224_2019_1350_MOESM2_ESM.cif (317 kb)
ESM 2 (CIF 316 kb)

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of Chemical Engineering, Faculty of EngineeringArdakan UniversityArdakanIran
  2. 2.Department of ChemistryPayame Noor UniversityTehranIran
  3. 3.Zahedan University of Medical SciencesZahedanIran
  4. 4.Department of PhysicsUniversity of SargodhaSargodhaPakistan

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