Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ² O ¹:O ^1′)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.

Crystal structure and Hirshfeld surface analysis of a new mononuclear copper(II) complex: [bis(pyridin-2-yl-κN)amine](formato-κO)(m-hydroxybenzoato-κ2 O,O′)copper(II)

“…The dpyam ligand contains two aromatic pyridine rings that can bind in a chelating coordination mode, and together with the secondary amine (-NH-) group, supramolecular interactions such as �-� stacking and hydrogen-bonding inter-actions are present in corresponding coordination compounds (Phiokliang et al, 2019). On the other hand, OHbenz derivatives are interesting because of their carboxylate functional group, which can exhibit a variety of coordination modes, resulting in different structural arrangements (Ziyaev et al, 2021). Likewise, the presence of a hydroxy group on the phenyl ring supports crystal stability by hydrogen-bonding interactions, and the different arrangement of this group (ortho-, meta-, para-positions) can be used to influence the crystal packing.…”

Computational study of band gap and structural effect of doped BiVO4

“…Density functional theory (DFT) calculation is one the effective study for structural and electron density states analysis [18]. Some works in DFT study was presented to understand electronic structure of BiVO 4 and band gap type of the BiVO 4 photoanode [19].…”