Indian Journal of Advances in Chemical Science Volume: 5, Issue: 1, January 2016


ISSN No.: 2320-0898 (Print); 2320-0928 (Electronic)

DOI: 10.22607/IJACS.2017.501003  



Research Article


      Synthesis, Characterization, and Crystal Structure of New Binuclear Cu(II) PyrPzAmide Containing Schiff Base and Azide Bridging Complex: A Combined Experimental and Theoretical Density Functional Theory Computational Analysis    
Dhrubajyoti Majumdar*, Suman Hazra
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.

Key words: Cu(II) binuclear Schiff base complex, N3 ions, X-ray crystal structure, Density functional theory study.



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