Two novel analogous Ni(II) and Cd(II) complexes of an imidazole based Schiff base obtained from imidazole-4-carbaldehyde and 2-aminophenol

• Two novel analogous Ni(II) and Cd(II) complexes have been synthesized.
• The structures of analogous complexes are different from each other in conformation.
• Only Cd(II) complex contains large solvent accessible voids in crystal structure.
• DFT calculations have successfully quantified the experimental data.

A new imidazole-based Schiff base, 2-((1H-imidazol-4-yl)methyleneamino)phenol and dichlorobis(2-((1H-imidazol-4-yl)methyleneamino)-phenol)metal(II) complexes (M: Ni, Cd) [Ni(H2L)2Cl2] (1) and [Cd(H2L)2Cl2] (2) have been prepared and characterized by X-ray diffraction, Elemental analyses, GC–MS and IR spectroscopy techniques. The structural properties of the title complexes have been further investigated by DFT calculations. The analogous complexes have been found to be configurationally different from each other. With the influences of intermolecular hydrogen bonds, complex 2, in cis configuration has revealed an intriguing structural motifs with large solvent accessible voids that are otherwise absent in trans-configurated complex 1 which consists of the similar types of intermolecular contacts e.g. the similar intermolecular hydrogen bonds and C–H⋯π interactions. The structural properties of free ligand and the complexes have been significantly rationalized by DFT calculations and the general trends observed in the experimental data have been successfully reproduced by the calculated ones.

A new imidazole-based Schiff base, 2-(imidazole-4-ylidene)phenol and corresponding neutral metal(II)-complexes, dichlorobis(2-(imidazole-4-ylidene)phenol)metal(II) (metal: Ni, Cd) have been prepared and characterized by X-ray diffraction, Elementel analysis, GC–MS, IR and Thermal analyses measurements. The structural properties of the ligand and title complexes, in molecular level, have been significantly rationalized by DFT calculations and interesting trends observed in experimental data have been reproduced well by DFT data.Figure optionsDownload as PowerPoint slide