| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1407543 | Journal of Molecular Structure | 2017 | 6 Pages |
•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”.
Graphical abstractA 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 full-size imageDownload as PowerPoint slide
