PM3 and DFT quantum mechanical calculations were employed to give further
insight into the inhibition efficiency of the newly prepared cefotaxime amic acid
derivative. The calculated physical properties and quantum chemical parameters
correlated to the inhibition efficiency such as EHOMO (highest occupied molecular
orbital energy), ELUMO (lowest unoccupied molecular orbital energy), the energy gap
(ΔE(HOMO-LUMO)), hardness (η), softness (S), dipole moment (μ), electron affinity
(EA), ionization potential (IE) and active site absorption..…etc., all studied and
discussed at equilibrium geometry in the gas phase and at its right symmetry (C1).
Experimentally the newly prepared cefotaxime derivative could be absorbed on
carbon steel surface with good inhibition efficiency by offering electrons from rich
hetero-atoms such as nitrogen and oxygen to unoccupied d-orbitals of Fe metal and
forming antibonding orbital-feedback bonds.
The corrosion protection of low carbon steel in 2.5 M HCl solution by kiwi juice was studied at different temperatures and immersion times by weight loss technique. To study the determination of the optimum conditions from statistical design in evaluation of a corrosion inhibitor, three variables, were considered as the most dominant variables. These variables are: temperature, inhibitor concentration (extracted kiwi juice) and immersion time at static conditions.
These three variables are manipulated through the experimental work using central composite rotatable Box – Wilson Experimental Design (BWED) where second order polynomial model was proposed to correlate the studied variables with the corrosion rate o
... Show More(4R)-2, 3-(2`-chloro-2`- carboxyl)-1, 3-dioxolano-4- (2- dimethyl –dioxolane -yl) ascorbic acid (HL), a derivative of L-ascorbic acid was prepared by the reaction of 5,6-O-isopropylidene–L-ascorbic acid with trichloroacetic acid in alkaline medium. Seven new metal ion complexes of this ligand (HL) were prepared through its direct reaction with the chlorides of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) ions respectively. The new ligand and its ion metal complexes were characterized applying elemental analyses,1H and 13C NMR, IR as well as UV-Visible spectra. Spectroscopic data showed that the ligand (C11H11O8Cl) was coordinated to the metal ions through the two oxygen atoms of the carboxyl group as abidentate ligan
... Show MoreThe inhibition ability of the new derivative (quinolin-2-one), namely (1-{[5-(2-Chloro-phenylazo)-2- hydroy-benzylidene]-amino}-4,7-dimethyl -6-nitro- 1H-quinolin-2-one (CPHAQ2O)) towards carbon steel corrosion in (3.5% NaCl) and (0.5M HCl) solutions were evaluated by potentiodynamic polarization at different inhibitor concentrations. Polarization curves showed that the evaluated compound acted as mixed inhibitors, and the adsorption of the evaluated inhibitor obeys the Langmuir adsorption isotherm in both salt and acid solutions. The results revealed that the percentage inhibition efficiency (%IE) in the salty solution (90.55%) is greater than that in the acidic solution (77.62%). The surface changes of the carbon steel and the film per
... Show MorePM3 and DFT (B3LYP) with a 6-311++G (2d, 2p) level of theoretical quantum mechanical calculations were employed to give investigation into the inhibition efficiency of the two new N-phenyl-ethylidene-5-bromo isatin derivatives which are N-phenyl-ethylidene-5-bromo-3[(imine aceto) urea]-2-oxo indole (NPEO) and N-phenyl-ethyeidine-5-bromo-3[(imine aceto) thiourea]-2-oxo indole (NPES). The calculated physical properties and quantum chemical parameters correlated to the inhibition efficiency all are studied and discussed at the equilibrium geometry in a vacuum, dimethyl sulfoxide and aqueous at their correct symmetry.
In this work the study mainly investigated the inhibition behavior, and the adsorption properties of different concentrations of an aqueous extraction of thyme plant range (5-20) ppm at the temperature range (288-318) K for corrosion of dental amalgam in artificial saliva, by applying electrochemical method. The result showed good inhibitive action for all thyme extract concentration with slight decreases by increasing temperature. The physisorption for thyme extract compound on the surface of dental amalgam obeys Langmuir isotherm. The kinetic parameter for corrosion process and thermodynamic data for adsorption process has been calculated.
Expired drug Metoclopramide was investigated as an antibacterial corrosion inhibitor for carbon steel in 0.5M H3PO4 solution using the electrochemical method at 30oC and 60oC. The results showed that this drug is an efficient inhibitor for carbon steel and the efficiency reached to 82.244 % for 175 ppm at 30oC and 76.146% for 225 ppm at 60oC. The adsorption of drug on carbon steel surface follows Langmuir adsorption isotherm with small values of adsorption-desorption constant. The polarization plots revealed that Metoclopramide acts as mixed-type inhibitor. Some parameters of inhibition process were calculated and discussed. The surface morphology of the carbon steel speci
... Show MoreSeven 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.
A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namely 7-Ethyl-4-methyl-1-[(4-nitro-benzylidene)-amino]-1H-quinolin-2-one (EMNQ2O). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level was carried out to calculate the geometrical structure, physical properties and chemical inhibition chemical parameters, with the local reactivity in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks, in vacuum and two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in (3.5% NaCl)
... Show MoreThe inhibitive action of polyvinyl alcohol –sodium nitrite (PVASN) composite on the corrosion of mild steel in simulated cooling water (SCW) has been investigated by weight loss and potentiodynamic polarization. The effect of composite concentration (PVA/SN) , pH, and exposure time on corrosion rate of mild steel were verified using 2 levels factorial design and surface response analysis through weight loss approach, while the electrochemical measurements were used to study the behavior of mild steel in (SCW) with pH between 6 and 8 and in absence and presence of (PVA) in solution containing different concentration of NaNO2. It was verified that all three main variables studied were statistically significant while their interaction is
... Show MoreThe inhibitory behavior of L-Cysteine (Cys) and its derivatives towards iron corrosion through density functional theory (DFT) was investigated. The current research study undertakes a rigorous evaluation of global as well as local reactivity descriptors of the Cys in protonated as well as neutral forms and the changes in reactivity after the combination of Cys into di- and tripeptides. The inhibitory effect of di- and tri-peptides increases since, in the molecular structure, the number of reaction centers increase. We computed the adsorption energies (Eads) and low energy complexes with most stability for the adsorption of small peptides and Cys amino acids onto the surfaces of Fe (1 1 1). We found that the adsorption of tri-peptides onto
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