A new series of Pd (II), Cd (II), and Cu(I) complexes with ((Z)‐2‐(phenylamino)‐N′‐(thiophen‐2‐ylmethylene)acetohydrazide)(H2LB) has been prepared. FT‐IR, 1H‐NMR, electronic spectra, Powder X‐ray, thermal behavior, theoretical methods and DNA interaction of ligand and of Pd (II) and Cu(I) complexes before and after γ‐irradiation are studied. The 1H NMR spectrum of the ligand after γ‐irradiation shows the signals appear at the same position or slightly shift, but the intensity of the bands after γ‐irradiation is higher than before irradiated. X‐ray diffraction (XRD) studies exhibited the samples in nanorange, the crystallite size is 1.94, 4.81 nm for both unirradiated (B1 and B3) and 2.93, 4.72 nm for irradiated (A1 and A3). The thermal stability of the complexes after γ‐irradiation increase than before γ‐irradiation. The possible structures of the metal complexes have been computed using the molecular mechanic calculations UFF using quantum chemical software by Gaussian 09 W program. The calculations are performed with DFT/B3LYP/LANL2DZ to obtain the optimized molecular geometry. Some important quantum chemical descriptors of the metal complexes were calculated such as HOMO, LUMO, and energy gap. Metal complexes before and after irradiation in the absence and presence of increasing amounts of CT‐DNA exhibit that the absorption intensities decrease with increasing the concentration of DNA.
The main purpose of the present study is to determine anticorrosion properties in oilfield produced water of the N′-phenylbenzohydrazide and its metal complex derivatives by experimental studies and quantum chemical calculations as well as investigate the relationship between experimental and theoretical study results through a correlation study. The molecular structures of N′-phenylbenzohydrazide and its metal complexes (Cu, Mn, Co) obtained characterized by using UV–Vis and FT–IR techniques. The electrochemical polarization measurements, electrochemical impedance spectroscopy (EIS) and scanning electron microscopy techniques were used experimentally in the discovery of corrosion inhibition properties of the metal complexes in oilfield produced water. Some important quantum chemical parameters of the metal complexes were calculated using quantum chemical software, Gaussian 03 W. The electrochemical polarization measurements showed that the inhibition efficiencies of metal complexes were increased with an increase of concentration. The results showed that the metal complexes acted as anodic-type inhibitors. The experimental inhibition activities of studied metal complexes were found to be highly correlated with calculated some parameters, ET, ELUMO, EHOMO and EGap.
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