Synthesis, crystal structure and DFT analysis of a new trinuclear complex of copper

The new trinuclear complex [Cu2(μ-L)2CuCl2] has been synthesized and characterized by elemental analysis, IR, UV–Vis and X-ray spectroscopy, where L is a dianionic tetradentate Schiff base ligand with N2O2 donor atoms. The molecular structure of [Cu2(μ-L)2CuCl2] was determined by X-ray crystallography. In the complex, the most remarkable aspect of the trinuclear complex is that it adopts a bent structure for the three copper atoms, with a Cu1Cu3Cu2 intramolecular angle of approximately 90.62(2)°. All three copper atoms are five coordinate, with a slightly distorted square pyramidal geometry. In the two terminals moieties, the basal plane of the square pyramidal is formed by two oxygen atoms and two nitrogen atoms of the Schiff base ligand, and the apical position at the Cu atom is occupied by the bridging Cl1 anion. The Cu1Cl1Cu2 angle is 110.51(5)°. The central copper atom also has a five-coordinate, slightly distorted square pyramidal geometry, with four phenolato oxygens belonging to the Schiff base ligands from Cu(salpn) units describing the square planar base and the Cl anions being apical. The optimized structure of the complex has been studied using the B3LYP/6-31G(d)/LanL2TZf level of theory. The calculation shows that all the copper atoms are five coordinate with distorted square pyramidal structures, which is consistent with experimental data.

Graphical abstractThe new trinuclear complex [Cu2(μ-L)2CuCl2] has been synthesized and characterized. The molecular structure of the complex was determined by X-ray crystallography. In the complex, the most remarkable aspect of the trinuclear complex is that it adopts a bent structure for the three copper atoms, with a Cu1Cu3Cu2 intramolecular angle of approximately 90.62(2)°. All three copper atoms are five coordinate with a slightly distorted square pyramidal geometry. In the two terminals moieties, the basal plane of the square pyramidal is formed by two oxygen atoms and two nitrogen atoms of the Schiff base ligand, and the apical position at the Cu atom is occupied by the bridging Cl1 anion. The central copper atom also has a five coordinate slightly distorted square pyramidal geometry, with four phenolato oxygens belonging to the Schiff base ligands from Cu(salpn) units describing the square planar base and the Cl anions being apical. The optimized structure of the complex has been studied using the B3LYP/6-31G(d)/LanL2TZf level of theory. The calculation shows that all the copper atoms are five coordinate with distorted square pyramidal structures, which is consistent with experimental data.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The new trinuclear complex [Cu2(μ–L)2CuCl2] has been synthesized and characterized. ► The most remarkable aspect of the complex is that it adopts a bent structure with a Cu1–Cu3–Cu2 intramolecular angle of approximately 90.62(2)°. ► All three copper atoms are five coordinate with a slightly distorted square pyramidal geometry. ► The optimized structure of the complex has been studied using the B3LYP/6-31G(d)/ LanL2TZf level of theory. ► The calculation shows that all the copper atoms are five coordinate, which is consistent with experimental data.