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      https://www.ias.ac.in/article/fulltext/jcsc/129/01/0021-0029

    • Keywords

       

      Quinoline; benzimidazole; metal complexes; x-ray structure; electronic structure.

    • Abstract

       

      Synthesis, characterization and DFT analysis of 2-(1H-benzo[d]imidazol-2-yl)quinoline (BQ) and its cobalt and manganese coordination compounds {Co(DMF)(BQ) Cl₂} and {Mn(DMF)(BQ) Cl₂} have been described. The ligand, 2-(1H-benzo[d]imidazol-2-yl)quinoline (BQ) crystallizes in non-centrosymmetric monoclinic crystal system with cell parameters a = 12.9280(4) Å, b = 7.9429(3) Å, c = 25.8478(9) Å, α =γ = 90◦, β = 103.005(2)◦. {Co(DMF)(BQ)Cl₂} and {Mn(DMF)(BQ)Cl₂} crystallized in triclinic space group P-1. The metal(II) environment exhibits trigonal bipyramidal coordination. These complexes show presence of N–H. . .Cl, C–H...Cl hydrogen bonds and strong intramolecular C–H...O interactions. The structure parameters were calculated and they are in good agreement with those observed experimentally. Theoretically calculated frontier molecular orbitals (HOMO–LUMO) of the complexes and their energies indicate intermolecular chargetransfer and delocalization of electron density within the molecule.

    • Author Affiliations

       

      FERIEL AOUATEF SAHKI1 LYAMINE MESSAADIA2 HOCINE MERAZIG1 AISSA CHIBANI1 ABDELMALEK BOURAIOU1 SOFIANE BOUACIDA1 3

      1. Unité de Recherche de Chimie de I'Environnement et Moléculaire Structurale, Université des Fréres Mentouri, Constantine 25000, Algérie
      2. Laboratoire Énergétique Appliquée et Matériaux, Université de Jijel, 18000 Jijel, Algérie
      3. Département des sciences de la matiére, Université Oum El Bouaghi, 04000, Oum El Bouaghi, Algérie
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