LAUSR

AbstractSynthesis, characterization and DFT analysis of 2-(1H-benzo[d]imidazol-2-yl)quinoline (BQ) and its cobalt and manganese coordination compounds {Co(DMF)(BQ) Cl 2} and {Mn(DMF)(BQ) Cl 2} 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)Cl 2} and {Mn(DMF)(BQ)Cl 2} 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 charge transfer and delocalization of electron density within the molecule. Graphical AbstractSynthesis, 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. Theoretically calculated frontier molecular orbitals (HOMO-LUMO) of both complexes indicate intermolecular charge transfer and delocalization of electron density within the molecule.