Density Functional Theory (DFT) at the B3LYP/ 6-311G basis set level and
semiemperical methods (PM3, AM1, and MINDO/3) were performed on six new
substituted Schiff bases derivatives of INHC (N-(3-(phenylidene-allylidene)
isonicotinohydrazide) using Gaussian-03 program. The calculated quantum chemical
parameters correlated to the inhibition efficiency were studied and discussed at their
equilibrium geometry and their correct symmetry (Cs). Comparisons of the order of
inhibition efficiency of the Schiff bases derivatives, and local electrophilic and
nucleophilic reactivity have analyzed. Some physical properties also were studied
such as heat of formation, total energy and dipole moment...etc. Also vibration
freq

The corrosion behavior and corrosion inhibition of α-brass (65.3% Cu, 34.4% Zn and others 0.3%) in 0.6 mol.dm-3 NaCl solution have been investigated using potentiostatic polarization technique, the main results obtained were expressed in terms of corrosion (Ec) and corrosion current (ic). The research was performed in neutral and slightly acidic media [pH=7 and pH=4] over the temperature range (288-318)K. It was found that the rate of corrosion increases with the increase of acidity and the increase of temperature. The rate of corrosion increased with the increase of temperature in conformity with Arrhenius equation. Values of activation energy (Ea*), pre-exponential factor (A) and entropy of activation (∆S*) have been derived f

The inhibitive effect of imidazol on the dissolution of Zn in (1M) HCl has been studied. The inhibion effect of imidazol ,protection efficiency and the corrosion rate of Zn in (1M) HCl were investigated at various concentrations (1x 10-3 – 5x10-3) M and tempearture range (285-328) K. The corrosion inhibitive of Zn by imidazol was studied using weight loss measurement and analytical titration of the amounts of dissolved zinc in acidic solution in presence and absent of imidazol. It was observed that imidazol led to protection efficiency reached to (88.93)% when (10)mM imidazol concentration was used. A linear relationship came true between (C/?) and (C); where (?) is the coverage of Zn surface by imidazol which could be obtained from

A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H₂O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were st

Phenylthiourea  (PHTU),was  tested  as  inhibitor for  the  corrosion  of  low  carbon  steel  in different  HCI  acid concentration by mass loss ,and polarization measurements .it was found that (PHTU) is a good inhibitor for the corrosion of low carbon steel in 1,3,and 5N HCI solution ,and its inhibition efficiency (0) increases with its concentration and attains approximately 97% at l g/I .polarization curves indicate that (PHTU) acts as an anodic type inhibitor .the inhibitor was adsorbed on the low carbon steel surface according to the Langmuir adsorption isotherm model. Results show that the rate of corrosion of low carbon steel increased with increasing temperature o

The corrosion inhibition of aluminum alloy 5083 by an environment friendly compound called (8- Hydroxyquinoline) in
acidic and alkaline solutions of pH (2 and 12) respectively were studied using weight loss and polarization techniques.
Also to examine the main and combined effects of the inhibitor concentration, pH, and contact time using factorial
experimental design. Results show that corrosion rate decreased with increasing both inhibitor concentration and
contact time and increased with increasing pH value. The polarization curves show that 8-hydroxyquinoline is a
cathodic inhibitor

   In this study, the contribution of the bond C–I has been derived and incorporated in empirical formula to calculate zero-point energies (ZPE) of Iodo compounds. The calculated ZPE for 38 molecules containing this bond correlate well with experimental values. The comparison of these results with semiempirical (AM1) ZPE appears very satisfactory

    Seven Zn-dithiocarbamate complexes were suggested as corrosion inhibitors. Density functional theory (DFT) was used to predict the ability of inhibition. Room temperature conditions were applied to suggest the optimization of complexes, physical properties, and corrosion parameters. In addition, the HOMO, LUMO, dipole moment, energy gap, and other parameters were used to compare the inhibitors efficiency. Gaussian 09 software with LanL2DZ basis set was used. Total electron density (TED) and electrostatic surface potential (ESP) were utilized to show the sites of adsorption according to electron density.