Synthesis, characterization and DFT studies of a palladium (ii) complex with bidentate Schiff base ligands

  • Authors

    • Surajit Chakrabarty Okpanaki
    • Shoumik Bhattacharjee
    • Rachida Rahmani
    • Afzal Hussain Sheikh
    • Abdelkader Chouaih
    • Fodil Hamzaoui
    2019-05-05
    https://doi.org/10.14419/ijac.v7i1.17581
  • Pd (II), Bidentate, IR, UV-Vis, 1H-NMR, DFT.

  • The N-donor bidentate complexes of Palladium (II) of the type [PdL1Cl2] and [PdL2Cl2] {where L1 = N, N'-bis(napthanidal)-1,4-diacetyldihydiimine and L2= N, N'-bis(napthanidal)-1,2-ethylenediimine} were synthesized by refluxing of PdCl2 in acetonitrile with ligand L1 and L2. Complexes have been characterized by elemental analysis, conductivity measurement, IR, UV-Vis and 1H-NMR spectroscopy. Full geometry optimization of the ground state of the complex [PdL1Cl2] was carried out using Density Functional Theory (DFT) at B3LYP functional with 6-311G(d, p) basis set for C, N, Cl, H and LANL2DZ basis set for Pd atoms in gas and solvent (DMSO) phases. The calculated geometric and spectral results reproduced the experimental data with well agreement. Theo-retical calculated molecular orbitals (HOMO–LUMO) and their energies have been calculated that suggest charge transfer occurs within the complexes. The HOMO-LUMO energy gap was found 2.6210 eV. The electrophilic and nucleophilic sites are theoretically evaluated by molecular electrostatic potential.

     

     

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    Chakrabarty, S., Bhattacharjee, S., Rahmani, R., Hussain Sheikh, A., Chouaih, A., & Hamzaoui, F. (2019). Synthesis, characterization and DFT studies of a palladium (ii) complex with bidentate Schiff base ligands. International Journal of Advanced Chemistry, 7(1), 67-72. https://doi.org/10.14419/ijac.v7i1.17581