SYNTHESIS, CRYSTAL STRUCTURE, AND DFT STUDIES OF A NEW PHENOXO-BRIDGED DINUCLEAR ZINC(II) SCHIFF BASE COMPLEX WITH TWO DIFFERENT GEOMETRIES

A new dinuclear Zn(II) complex Zn2L(H2O)(NCS)(2) (1) is synthesized by the reaction of the tetradentate Schiff base ligand N,N '-bis(5-bromosalicylidene)-1,3-diaminopropane (H2L) with Zn(OAc)(2)center dot 2H(2)O in the presence of sodium thiocyanate. The ligand and complex 1 are characterized by microanalytical and spectroscopic techniques. The structure of the complex is established by single crystal X-ray diffraction studies. In the phenoxo-bridged zinc complex, one Zn atom is five-coordinated in a square-pyramidal geometry while another is four-coordinated in a tetrahedral geometry. To gain insight into the structural features of complex 1, DFT studies are performed. The calculations reveal a strong effect of the intermolecular interaction, namely the pi-pi stacking interaction, on the geometry of the complex.

Automated summary

A new dinuclear Zn(II) complex was synthesized and characterized. The structural features of the complex were investigated using experimental and computational methods.