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Indian Journal of Advances in Chemical Science Volume: 5,
Issue: 1, January 2016 |
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ISSN No.: 2320-0898 (Print);
2320-0928 (Electronic)
DOI:
10.22607/IJACS.2017.501003
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Research Article
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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 |
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Dhrubajyoti
Majumdar*, Suman Hazra |
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ABSTRACT |
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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. |
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Key words: Cu(II) binuclear
Schiff base complex, N3− ions, X-ray crystal
structure, Density functional theory study. |
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KROS Publications |
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