The crucial role of chelate-chelate stacking interactions in the crystal structure of a square planar copper(II) complex

• Synthesis and characterization of a new copper(II) Schiff base complex.
• Molecular structure on the basis of X-ray crystallography.
• Chelate-chelate stacking interactions.
• DFT study.

A square planar copper(II) complex has been synthesized and characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction study. The X-ray structure of the complex is used to analyze the crucial role of the π-interactions in the solid state. The complex also shows significant hydrogen-bonding interactions. Moreover, we have evaluated energetically both interactions by means of high level DFT calculations (BP86-D3/def2-TZVP) and characterized them using the Bader's theory of “atoms-in-molecules”.

A square planar copper(II) complex has been synthesized and characterized. The X-ray structure of the complex is used to analyze the crucial role of the π-interactions in the solid state to explore the utility of the π-interaction between chelate rings in crystal engineering. The interactions have been characterized using the Bader's theory of “atoms-in-molecules”.Figure optionsDownload as PowerPoint slide