Supramolecular structures for determination and identification of the bond lengths in novel uranyl complexes from their infrared spectra

Morgan³

et al. 2018

Self Cite

Polymer complexes of Co(II), Ni(II), Mn(II), Cr(III) and Cd(II) were prepared by the reaction of 3‐allyl‐5‐[(4‐nitrophenylazo)]‐2‐thioxothiazolidine‐4‐one (HL) with metal ions. The structure of polymer complexes was characterized by elemental analysis, IR, UV–Vis spectra, X‐ray diffraction analysis, magnetic susceptibility, conductivity measurements and thermal analysis. Reaction of HL with Co(II), Ni(II), Mn(II), Cr(III) and Cd(II) ions (acetate or chloride) give polymer complexes (1–5) with general stoichiometric [M(L)(O2CCH3)(H2O)2]n (where L = anionic of HL and M = Co(II) (1) or Ni(II) (2)), [Mn(HL)2(OCOCH3)2]n (3), [Cr(L)2(Cl)(H2O)]n (4) and [Cd(HL)(O2CCH3)2]n (5). The value of HOMO–LUMO energy gap (ΔE) for forms (A‐C) of monomer (HL) is 2.529, 2.296 and 2.235 eV, respectively. According to ΔE value, compound has minimum ΔE is the more stable, so keto hydrazone form (C) is more stable than the other forms (azo keto form (A), azo enol form (B)). The interaction between HL, polymer complexes of Co(II), Ni(II), Mn(II), Cr(III) and Cd(II) with Calf thymus DNA showed hypochromism effect. The HL and its polymer complexes were tested against some bacterial and fungal species. The results showed that the Cr(III) polymer complex (4) has more antibacterial activity than HL and polymer complexes (1–3 and 5) against Bacillus subtilis, Staphylococcus aureus and Salmonella typhimurium.

Section: Resultsmentioning

confidence: 84%

Polymer complexes. LXXI. Spectroscopic studies, thermal properties, DNA binding and antimicrobial activity of polymer complexes

Morgan³

et al. 2018

Self Cite

“…After interaction with increasing amount of DNA, the absorption spectra of HL monomer and its polymer complexes (1‐4) display clear hypochromism with slight red shift (~1‐2 nm). These interactions result in the observed hypochromic . The intrinsic binding constant (K b ) values obtained from the absorption spectral technique (Figure ) were calculated as 2.19 ×10 5 M ‐1 for HL and 8.62 ×10 5 M ‐1 , 1.16 ×10 6 M ‐1 , 6.51 ×10 5 M ‐1 and 2.91 ×10 5 M ‐1 for polymer complexes (1‐4) , respectively.…”

Section: Resultsmentioning

confidence: 99%

“…The MMFF94 Force field was used for energy minimization of compound molecule using Docking Server. Affinity (grid) maps of 20 × 20 × 20 Å grid points and 0.375 Å spacing were generated using the Autogrid program . Auto Dock parameter set‐ and distance‐dependent dielectric functions were used in the calculation of the van der Waals and the electrostatic terms, respectively.…”

Section: Methodsmentioning

confidence: 99%

Polymer complexes. LXIX. Some divalent metal(II) polymer complexes of potentially bidentate monomer N‐[4‐(5‐methyl‐isoxazol‐3‐ylsulfamoyl)‐phenyl]‐acrylamide: Synthesis, spectroscopic characterization, thermal properties, antimicrobial agents and DNA studies

Morgan³

et al. 2018

Self Cite

Monomer of N‐[4‐(5‐methyl‐isoxazol‐3‐ylsulfamoyl)‐phenyl]‐acrylamide (HL) and some transition metal polymeric complexes of the general formula {[M(HL)(OH2)2(OCOCH3)2] xH2O}n (M = Co(II), x = 2; Ni(II), x = 3; Mn(II), x = 2) and [Cd(HL)2(OCOCH3)2] were synthesized and characterized by elemental analysis, IR, UV spectroscopy, conductance measurements, magnetic susceptibility, thermogravimetric analyses and X‐ray diffraction analysis. In all polymer complexes, the spectral data revealed that the ligand act as bidentate neutral molecule and coordinate to metal ion through enolic sulphonamide OH and isoxazol‐N. In all polymer complexes, the spectral data revealed that the ligand act as bidentate neutral molecule and coordinate to metal ion through enolic sulphonamide OH and isoxazol‐N. The molar conductance data revealed that the polymer complexes are non‐electrolytes while UV‐vis and magnetic measurements data have been shown that the polymer complexes have octahedral geometry. All the studies revealed coordination six for the metals in all the polymer complexes and octahedral structures were suggested. The inhibitive effect of HL against C38 steel was investigated in 2 M HCl solution (tafel polarization, electrochemical impedance spectroscopy (EIS) and electrochemical frequency modulation (EFM) methods). The type of HL is mixed inhibitor whose adsorption habit onto C38 steel.

“…Thermal studies were performed on Simultaneous Thermal Analyzer (STA) 6000 and the thermal properties of the samples were carried out in the temperature range from 30 to 800 °C at the heating rate of 10 °C/min under dynamic nitrogen atmosphere. X‐ray diffraction analysis of compounds was recorded on X‐ray diffractometer analysis in the range of diffraction angle 2θ o = 4–80 o using CuK α radiation. The tube applied voltage and current are 40 kV and 30 mA, respectively.…”

Section: Methodsmentioning

confidence: 99%

Polymer complexes. LXXVIII. Synthesis and characterization of supramolecular uranyl polymer complexes: Determination of the bond lengths of uranyl ion in polymer complexes

Nozha

et al. 2019

Self Cite

The UO2(II) polymer complexes (1–5) of azo dye ligands 5(4`‐derivatives phenylazo)‐8‐hydroxy‐7‐quinolinecarboxaldehyde (HLx) were prepared and characterized by elemental analysis, 1H NMR, IR spectra, thermal analysis and X‐ray diffraction analysis (XRD). The molecular geometrical structures and quantum chemical of the ligands (HLx) and their tautomeric forms (D and G) were calculated. Molecular docking between the HLx ligands and their tautomeric form with two receptors of the breast cancer (1JNX) and the prostate cancer (2Q7K) was discussed. From the histogram of the HOMO–LUMO energy gap (ΔE) and the estimated free energy of binding of the receptors of prostate cancer (2Q7K) and breast cancer (1JNX) for the ligands (HLx), it is observed that the ΔE values of the ligands (HLx) increases in the order HL2 < HL3 < HL4 < HL1 < HL5. The electronic structures and coordination were determined from a framework for the modeling of the formed polymer complexes. From the IR spectra of the polymer complexes, the symmetric stretching frequency υ3 values of UO22+ were used for the determination of the force constant (FU‐O (in 10−8 N/Ả)) and the bond length (RU‐O (Ả)) of the U–O bond by using Wilson, G. F. matrix method, McGlynn & Badger's formula and El‐Sonbati equations. The plot of the bond distance rU‐O (r1, r2, r3, and rt) vs. υ3 was showed straight lines with increase in the value of υ3 and decrease in rU‐O.