Structural, spectral analysis and DNA studies of heterocyclic thiosemicarbazone ligand and its Cr(III), Fe(III), Co(II) Hg(II), and U(VI) complexes

Yousef, Tarek A.; El‐Reash, G.M. Abu; Morshedy, R.M. El

doi:10.1016/j.molstruc.2013.03.060

Cited by 67 publications

(35 citation statements)

References 42 publications

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“…This reflects the softness of the ligand molecule, which has a good tendency to chelate metal ions effectively [48]. This is also confirmed from the calculated chemical potential μ [49,50]. 3.…”

Section: Molecular Parameterssupporting

confidence: 56%

“…7S), we observed that; in the case of complexes, there is an observed increase in the DOS, which mean higher possible probabilities of electrons transitions and this makes it high stable than the ligand [49,50]. Elaborated studies on nano-sized homo-binuclear Mn(II), Fe(III), Co(II), Ni(II), and Cu(II)……”

Section: Density Of State Calculationsmentioning

confidence: 84%

“…An initial assumption is that the reaction takes place with maximum overlap between the HOMO on one molecule and the LUMO on the other. The overlap between the HOMO and the LUMO is a governing factor in many reactions [49,50].…”

Section: Molecular Parametersmentioning

confidence: 99%

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Elaborated studies on nano-sized homo-binuclear Mn(II), Fe(III), Co(II), Ni(II), and Cu(II) complexes derived from N2O2 Schiff base, thermal, molecular modeling, drug-likeness, and spectral

Shah

Abou‐Melha

Saad

et al. 2015

J Therm Anal Calorim

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A series of new homo-binuclear nano Mn(II), Fe (III), Co(II), Ni(II), and Cu(II) complexes were synthesized using a Schiff base ligand derived by condensation of p-phenylenediamine with 2-hydroxy-1-naphthaldehyde. The prepared complexes were characterized using elemental, thermal analyses, FTIR, 1 HNMR, 13 CNMR, UV-Vis, XRD, SEM, molar conductance, and magnetic moment measurements. FTIR spectral studies revealed the interaction of the ligand as bi-negative tetra-dentate towards Mn(II) and Fe(III) atoms, whereas the ligand molecule coordinates in neutral tetra-dentate mode towards Co(II), Ni(II), and Cu (II) ions. The geometries proposed are mainly octahedral configuration surrounds the central atoms referring to the electronic spectral data and magnetic measurements. The calculations abstracted from XRD patterns propose the nano-sized complexes. The SEM images show the nanosized appearance of the particles except for the Ni(II)-complex. Thermo-gravimetric analysis was used to ensure the nature of the presence of solvent molecules attaching to the complexes. Molecular modeling was performed to assert the structural formula proposed for the ligand and some of its complexes. Also, drug-likeness was theoretically estimated to display the probable biological activity of the free ligand through a theoretical comparison with known drugs.

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Section: Molecular Parameterssupporting

confidence: 56%

Section: Density Of State Calculationsmentioning

confidence: 84%

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Elaborated studies on nano-sized homo-binuclear Mn(II), Fe(III), Co(II), Ni(II), and Cu(II) complexes derived from N2O2 Schiff base, thermal, molecular modeling, drug-likeness, and spectral

Shah

Abou‐Melha

Saad

et al. 2015

J Therm Anal Calorim

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“…Calculation of molecular orbital coefficients indicates that the possible coordination sites of the ligand are -N=N-(azo) and C-O (phenolic) group [41,42] that binds the metal ion, Since the E HOMO and E LUMO values are found negative that indicate the ligand and its complexes are stable [41,42] [44,45] are listed in (Table 5) The E HOMO and E LUMO plots and the MO diagram ( Figure 5, Figure 6 and Figure 7) of the ligand, Cu(II) and Zn(II) complexes show the exact energy gap between the orbitals. The chemical softness (S) of the ligand is higher than the complexes therefore it reacts effectively with the metal ion forming the stable complexes which is confirmed from their chemical potential (μ) value.…”

Section: Chemical Reactivity Studymentioning

confidence: 99%

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

Mahapatra¹,

Sarangi²,

Mishra³

2016

Bull. Chem. Soc. Eth.

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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.

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“…The HOMO-LUMO energy gap ΔE approach, which is an important stability index, is applied to develop theoretical model for explaining the structure and conformation barriers in many molecular systems. The low value of ΔE could be expected to indicate H 2 L 1 and H 2 L 2 molecule has high inclination to bind with the metal ions [38,39].…”

Section: -(I) In [Cr(hl 2 )Cl 2 (H 2 O)](h 2 O) Complex An Expected mentioning

confidence: 99%

Comparative ligational, optical band gap and biological studies on Cr(III) and Fe(III) complexes of hydrazones derived from 2-hydrazinyl-2-oxo-N-phenylacetamide with both vanillin and O-vanillin

Yousef

El‐Reash

Attia

et al. 2015

Chemical Physics Letters

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Structural, spectral analysis and DNA studies of heterocyclic thiosemicarbazone ligand and its Cr(III), Fe(III), Co(II) Hg(II), and U(VI) complexes

Cited by 67 publications

References 42 publications

Elaborated studies on nano-sized homo-binuclear Mn(II), Fe(III), Co(II), Ni(II), and Cu(II) complexes derived from N2O2 Schiff base, thermal, molecular modeling, drug-likeness, and spectral

Elaborated studies on nano-sized homo-binuclear Mn(II), Fe(III), Co(II), Ni(II), and Cu(II) complexes derived from N2O2 Schiff base, thermal, molecular modeling, drug-likeness, and spectral

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

Comparative ligational, optical band gap and biological studies on Cr(III) and Fe(III) complexes of hydrazones derived from 2-hydrazinyl-2-oxo-N-phenylacetamide with both vanillin and O-vanillin

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