Structural and theoretical study of six dinuclear Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) complexes containing ON-NO donor azodye ligand, 4,4’-(1E,1’E)-(5,5’-(propane- 2,2-diyl)bis(2-hydroxy-5,1-phenylene)bis(diazene-2,1-diyl)dibenzenesulfonic a

  • B. B. Mahapatra
  • A. K. Sarangi
  • R. R. Mishra
Keywords: Azodye complexes, Thermogravimetric study, Theoretical study (DFT/B3LYP)

Abstract

Six dimeric transitional metal complexes with ON-NO donor bis-bidentate azodye ligand 4,4’-(1E,1’E)-(5,5’-(propane-2,2-diyl)bis(2-hydroxy-5,1-phenylene)bis(diazene-2,1-diyl)dibenzenesulfonic acid (PDHPDDDBSA) have been synthesised and characterized by elemental, analytical, conductivity measurement, magnetic moments, spectral, thermal, X-ray diffraction (powder pattern) and theoretical methods. The Co(II) and Ni(II) complexes are found to be octahedral, Cu(II) complex is distorted-octahedral and a tetrahedral stereochemistry has been suggested to Zn(II), Cd(II) and Hg(II) complexes. The thermal analysis data provided the kinetic parameters as order of decomposition reaction, activation energy and frequency factor. All theoretical calculations of the ligand and the Cu(II) and Zn(II) complexes were made using Gaussian 03 rev. A.01 programme package hybrid DFT/B3LYP hybrid functional level of theory with LANL2DZ basic set for copper and zinc atoms in gas phase and 6-31 G(d,p) basic set for other atoms. The DFT study of the ligand and the complexes is used to calculate the bond length, bond angle, HOMO, LUMO and dipole moment values. The calculated HOMO-LUMO energy gap shows that a charge transfer occurs within the molecule. The Cd(II) complex is found to have an orthorhombic crystal system.

 

KEY WORDS: Azodye complexes, Thermogravimetric study, Theoretical study (DFT/B3LYP)

 

Bull. Chem. Soc. Ethiop. 2016, 30(1), 87-100.  

DOI: http://dx.doi.org/10.4314/bcse.v30i1.8

Published
2016-02-02
Section
Articles

Journal Identifiers


eISSN: 1726-801X
print ISSN: 1011-3924