Synthesis, structure, properties and theoretical studies of novel tetranuclear nickel(II) bis(salamo)-like complex

Novel tetranuclear Ni(II) complex [Ni-4(L)(acac)(4)(EtOH)(2)]center dot 4CH(2)Cl(2) was synthesized by a rigid bis(salamo)-like ligand H4L and Ni(acac) (2) in ethanol/dichloromethane mixed solvents, and characterized by different physicochemical methods. The X-ray diffraction result showed that all Ni(II) atoms are hexa-coordinated with slightly distorted octahedral geometries, and four Ni(II) atoms are correlated with each other through inversion. Acetylacetone anions acted as auxiliary ligands for bidentate chelation, and the monodentate ethanol molecules of solvent participated in the coordination. The properties of the ligand H4L and its Ni(II) complex were studied, including molecular electrostatic potential surface (MEPs), Hirshfeld surface and interaction region indicator (IRI) analysis. Through the above study, the reaction active sites were visualized, and the intermolecular interactions of the Ni(II) complex were clarified, which is consistent with the crystal structure of the Ni(II) complex. In addition, fluorescence spectra of the ligand H4L and its Ni(II) complex were investigated.

Automated summary

A novel tetranuclear Ni(II) complex [Ni-4(L)(acac)(4)(EtOH)(2)]center dot 4CH(2)Cl(2) was synthesized using a rigid bis(salamo)-like ligand H4L and Ni(acac)2 in mixed solvents. The X-ray diffraction analysis revealed slightly distorted octahedral geometries for all Ni(II) atoms, with four Ni(II) atoms correlated through inversion. The ligand H4L and its Ni(II) complex were studied for their molecular electrostatic potential surface, Hirshfeld surface, interaction region indicator analysis, and fluorescence spectra.