Synthesis, spectral characterization, thermal analysis and DFT computational studies of 2-(1H-indole-3-yl)-5-methyl-1H-benzimidazole and their Cu(II), Zn(II) and Cd(II) complexes

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Cu(II), Zn(II) and Cd(II) metal complexes were obtained by using ligand (2-(1 H -indol-3-yl)-5-methyl-1 H -benzo[ d ]imidazole) derived from 4-methyl-1,2-phenelyenediamine and indole-3-carboxaldehyde. The ligand and its metal complexes were characterized by elemental analysis, Mass Spectrometry, FT-IR, 1 H NMR, 13 C NMR, TG and molar conductance measure-ments. The non-electrolytic behaviour of complexes is confirmed by low molar conductance value. The presence of lattice and coordinated water molecules is confirmed by thermal analysis. Thermodynamic parameters ( E , Δ H , Δ S and Δ G ) were calculated by using Coats-Redfern method. The density function theory (DFT) calculation at the B3LYP/LanL2DZ method with 6-311+G(d,p) basis set are used to investigate the electronic structure of the ligand and their complexes with Cu(II), Zn(II) and Cd(II) metals. HOMO-LUMO energies of the mentioned compounds have been computed by using DFT/B3LYP calculation method with 6-311+G(d,p) basis set and LanL2DZ basis set for Cu(II), Zn(II) and Cd(II) metal complexes. Mulliken charge distributions of the investigated compounds were also computed with same level of method.