Structure, electronic properties, and NBO and TD-DFT analyses of nickel(II), zinc(II), and palladium(II) complexes based on Schiff-base ligands

  • Amina Guelai
  • Houari BrahimEmail author
  • Abdelkrim Guendouzi
  • Mostefa Boumediene
  • Sefia Brahim
Original Paper


In this work we studied the structural and electronic properties of the metal–Schiff base complexes Ni\( {\mathrm{L}}_2^2 \) (1), Pd\( {\mathrm{L}}_2^1 \) (2), Zn\( {\mathrm{L}}_2^2 \) (3), and Ni\( {\mathrm{L}}_2^1 \)(4), where L1 and L2 are Schiff bases synthesized from salicylaldehyde and 2-hydroxy-5-methylbenzaldehyde, respectively. Natural bond analysis showed that in complexes 1 and 2, the metal ion coordinates to the ligands through electron donation from lone pairs on ligand nitrogen and oxygen atoms to s and d orbitals on the metal ion. In complex 3, metal–N and metal–O bonds are formed through charge transfer from the lone pairs on nitrogen and oxygen atoms to an s orbital of Zn. Dimethylation of the phenolate rings in the ligands decreases the energy gap and redshifts the spectrum of the nickel complex. The main absorptions observed were assigned on the basis of singlet-state transitions. The simulated spectra of the two complexes 1 and 2 are characterized by excited states with ligand-to-ligand charge-transfer (LLCT), metal-to-ligand charge-transfer (MLCT), ligand-to-metal charge-transfer (LMCT), and metal-centered (MC) character.

Graphical abstract

Geometric structure of the palladium complex.


TD-DFT Schiff base Complexes Absorption spectrum Nickel(II) Zinc(II) Palladium(II) Excited states NBO 

Supplementary material

894_2018_3839_MOESM1_ESM.docx (968 kb)
ESM 1 (DOCX 968 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Amina Guelai
    • 1
  • Houari Brahim
    • 1
    Email author
  • Abdelkrim Guendouzi
    • 1
  • Mostefa Boumediene
    • 1
  • Sefia Brahim
    • 1
  1. 1.Department of ChemistryUniversity of Saida—Docteur Moulay TaharSaidaAlgeria

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