Abstract

The work in this paper lucidly represents the synthesis, characterization, crystal structure, and density functional
theory (DFT) computational studies of one novel binuclear Cu(II) complex 1 [Cu2(L1)2(N3)4] using potentially
chromophoric bidentate N,N-donor PyrPzAmide Schiff base ligand as well as incorporation of a versatile linker
azide (N3−) ions. Complex 1 has been unambiguously characterized by common methods such as elemental
analysis (carbon, hydrogen, and nitrogen), ultraviolet-visible, infrared spectroscopy, and single crystal X-ray
diffraction. The Schiff base ligand L1 is the bidentate N,N chelating donor of PyrPzAmide. Complex 1 crystallizes
in the triclinic crystal system with space group P-1. In this novel binuclear structural framework, two Cu(II)
centers are bridged by Schiff base PyrPzAmide N,N potential donor held together by two μ-1,1(end-on, EO)
symmetric bridging azide ions. Each Cu(II) center in complex 1 is pentacoordinated and adopts a distorted
square pyramidal geometry. DFT calculations have been performed using the UB3LYP level of theory and basis
sets used LanL2DZ to obtain a clear geometry optimized model of complex 1. The geometry of complex 1 has
been optimized in the singlet ground states by DFT calculation. Apart from, a theoretical DFT computational
study has been carried out to supplement the experimental results such as bond distances and angles of complex 1
optimized structure.