Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ2O1:O1′)bis[(N,N-dimethylformamide-κO)copper(II)] dimethylformamide disolvate

Abstract

The title compound, [Cu2(C7H4NO4)4(C3H7NO)2]·(C3H7NO)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 CuII cation, two 3-nitrobenzoato ligands, and two dimethylformamide (DMF) molecules, one of which coordinates to the CuII cation and one is a solvate molecule. The carboxylate groups of the ligands bridge two CuII cations with a Cu—Cu distance of 2.6554 (6) Å, completing a distorted octahedral O5Cu 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.

Keywords

• crystal structure
• binuclear copper complex
• dft calculations
• dimethylformamide
• ft–ir spectroscopy
• 3-nitrobenzoate