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-nitro-benzoato ligands, and two di-methyl-formamide (DMF) mol-ecules, one of which coordinates to the CuII cation and one is a solvate mol-ecule. The carboxyl-ate groups of the ligands bridge two CuII cations with a Cu-Cu distance of 2.6554 (6) Å, completing a distorted octa-hedral O5Cu coordination environment. The dihedral angles between the carboxyl-ate 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 inter-actions and stabilized by π-π stacking inter-actions 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 mol-ecular orbitals of the complex were determined by DFT calculations at the B3LYP/def2-TZVP level of theory.
Highlights
The title compound, [Cu2(C7H4NO4)4(C3H7NO)2]Á(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 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)
Summary
Copper complexes have been explored extensively due to the fact that copper is a bio-essential element responsible for numerous bioactivities in living organisms (Tapiero & Tew, 2003). The Cu—Cu contact completes a distorted octahedral coordination sphere around each copper(II) atom This motif is observed in polymeric copper(II) carboxylates, where the apical ligand has two coordination centers and links dimeric units (Rao et al, 1983; Zhu et al, 2003). The overall distorted octahedral coordination environment is completed by the neighbouring CuII cation with a Cu—Cu distance of 2.6554 (6) A This distance is close to that reported for similar binuclear complexes (Wang et al, 2018). The carboxylate groups of the 3-nitrobenzoato ligands link the two CuII cations with short Cu—O distances [from 1.9620 (17) to 1.9751 (16) A ; Table 1] whereas the distance to the O atom of the dimethylformamide ligand is elongated [2.1453 (17) A ]. The carboxylate groups of the 3-nitrobenzoato ligands adopt a bidentate syn–syn bridging mode (Su et al, 2015; Wang et al, 2018), with dihedral angles between the carboxylate planes and the aromatic rings of 5.2 (3) and 23.9 (3), respectively
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