Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ² <i>O</i> ¹:<i>O</i> ^1′)bis[(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)copper(II)] dimethylformamide disolvate

The title compound, [Cu 2 (C 7 H 4 NO 4 ) 4 (C 3 H 7 NO) 2 ]·(C 3 H 7 NO) 2 , is a binuclear copper(II) complex located on an inversion center midway between the two copper(II) cations. The asymmetric unit consists of one Cu II cation, two 3-nitrobenzoato ligands, and two dimethylformamide (DMF) molecules, one of which coordinates to the Cu II cation and one is a solvate molecule. The carboxylate groups of the ligands bridge two Cu II cations with a Cu—Cu distance of 2.6554 (6) Å, completing a distorted octahedral O 5 Cu coordination environment. The dihedral angles between the carboxylate and the aromatic ring planes of the two independent ligands are different from one another, viz . 5.2 (3) and 23.9 (3)°. The three-dimensional structure is consolidated by weak C—H...O interactions and stabilized by π–π stacking interactions between the aromatic rings. The complex and the free ligand were further characterized by Fourier-transform infrared spectroscopy (FT–IR), and the energies of the frontier molecular orbitals of the complex were determined by DFT calculations at the B3LYP/def2-TZVP level of theory.

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