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DFT, PM3, AM1, and MINDO/3 Quantum Mechanical Calculations for Some INHC Cs Symmetry Schiff Bases as Corrosion Inhibitors for Mild Steel

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
frequencies and IR absorption intensities were carried out for the calculated Schiff
bases molecules.

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Publication Date
Sun Sep 01 2024
Journal Name
Results In Engineering
Implementation of a control and monitoring system for a cathodic protection cell to mitigate localized corrosion in fixed and mobile steel structures

The current study introduces a novel technique to handle electrochemical localized corrosion in certain limited regions rather than applying comprehensive cathodic protection (CP) treatment. An impressed current cathodic protection cell (ICCPC) was fabricated and firmly installed on the middle of a steel structure surface to deter localized corrosion in fixed or mobile steel structures. The designed ICCPC comprises three essential parts: an anode, a cathode, and an artificial electrolyte. The latter was developed to mimic the function of the natural electrolyte in CP. A proportional-integrated-derivative (PID) controller was designed to stabilize this potential below the ICCPC at a cathodic potential of −850 mV, which is crucial for prote

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Publication Date
Fri Aug 28 2020
Journal Name
Iraqi Journal Of Science
Experimental Evaluation for the Inhibition of Carbon Steel Corrosion in Salt and Acid Media by New Derivative of Quinolin-2-One

The 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

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Publication Date
Mon Nov 29 2021
Journal Name
Iraqi Journal Of Science
Synthesis and Antibacterial Screening of New Schiff Bases Based on N-(4-acetophenyl) Succinimide

A series of nine new Schiff bases based on N-(4-acetophenyl)succinimide were synthesized via multistep synthesis. In the first step N-(4-acetophenyl)succinamic acid was prepared via reaction of succinic anhydride with 4-aminoacetophenone. The prepared amic acid was dehydrated in the second step producing N-(4-acetophenyl)succinimide. The prepared succinimide represents a modified methyl ketone bearing succinimde cycle and ready for introducing in condensation reaction thus in the third step the prepared imide was introduced in acid-catalyzed condensation reaction with a variety of primary aromatic amines affording the new target Schiff bases. The results of antibacterial screening of the newly synthesized Schiff bases indicated that they

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Publication Date
Mon Aug 01 2016
Journal Name
Journal Of Engineering
Galvanic Corrosion of Carbon Steel -Stainless Steel Couple in Sulfuric Acid under Flow Conditions

Galvanic corrosion of stainless steel 316 (SS316) and carbon steel (CS) coupled in 5% wt/v sulfuric acid solution at agitation velocity was investigated. The galvanic behavior of coupled metals was also studied using zero resistance ammeter (ZRA) method. The effects of agitation velocity, temperature, and time on galvanic corrosion current and loss in weight of both metals in both free corrosion and galvanic corrosion were investigated. The trends of open circuit potential (OCP) of each metal and galvanic potential (Eg) of the couple were, also, determined. Results showed that SS316 was cathodic relative to CS in galvanic couple and its OCP was much more positive than that of CS for all investigated ranges of

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Publication Date
Tue Jun 14 2016
Journal Name
Applied Organometallic Chemistry
Synthesis and antioxidant activities of Schiff bases and their complexes: a review

Schiff bases, named after Hugo Schiff, are aldehyde- or ketone-like compounds in which the carbonyl group is replaced by imine or azomethine group. They are widely used for industrial purposes and also have a broad range of applications as antioxidants. An overview of antioxidant applications of Schiff bases and their complexes is discussed in this review. A brief history of the synthesis and reactivity of Schiff bases and their complexes is presented. Factors of antioxidants are illustrated and discussed. Copyright © 2016 John Wiley & Sons, Ltd.

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Publication Date
Sun Apr 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study of Some Mechanical and Physical Pproperties for Epoxy Rreinforced by Ffibers

In this research, we prepared a hybrid composite material of polymeric matrix hand cast method, composite material has been attended from epoxy resin EP as matrix materials reinforced woven roving fiber jute is constant volume fraction (13%), PVC fibers and woven glass fiber with different fraction on the properties of prepared composite materials to PVC fiber and glass fiber, some of mechanical tests were done at room temperature (impact test and banding test). Result shows that the values of (modulus bending elastic and fracture toughness) increase fraction of fiber with the increase of PVC, E-glass, there include (thermal conductivity and dielectric constant). Also experimental result indicated that the (thermal conductivity and diele

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Publication Date
Wed Nov 01 2017
Journal Name
Materials Chemistry And Physics
DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations

This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

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Publication Date
Sun Nov 25 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and study the Structural and electrical and mechanical properties of High Temperature Superconductor Tl0.5Pb0.5Ba2Can-1Cun-xNixO2n+3-δ Substituted with nickel oxide for n=3

   on this research is to study the effect of nickel oxide substitution on the pure phases superconductor Tl0.5Pb0.5Ba2Can-1Cun-xNixO2n+3-δ (n=3) where x=(0,0.2,0.4,0.6,0.8.and 1.0). The specimens in this work were prepared with used  procedure of solid state reaction with sintering temperature 8500C for 24 h .we used technical (4-prob)to calculated and the critical temperature Tc . The results of the XRD diffraction analysis showed that the structure for pure and doped phases was tetragonal with phases high-Tc phase (1223),(1212) and low-Tc phase (1202)  and add

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Publication Date
Mon Mar 01 2021
Journal Name
Journal Of Physics: Conference Series
Anti-Corrosive Substance as Green Inhibitor for Carbon Steel in Saline and Acidic Media

Ficus (FIC) leaf extract used as corrosion inhibitor for carbon steel alloy (C.S) in two corrosive environments (saline and acidic) with four concentrations (1, 2, 3 and 4 ppm) at varied temperature range between (298-328 K) using electrochemical polarization measurements. The importance of this work focused on the use the green chemistry that is far from the chemical materials effect. The results of polarization presented the FIC inhibitor consider a mixed type (anodic and cathodic) inhibitor. Tafel curve used to evaluate the corrosion inhibition activity. In a saline medium, the best inhibitor efficiency reaches to (87%) in 2 ppm and IE% reach to (99%) for HCl medium inhibited by 1ppm. Langmuir isotherm obeys the study by thermodynamic pa

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Publication Date
Thu Sep 16 2021
Journal Name
Journal Of Advance Research In Chemical Sciences
Study of Schiff Bases Complexes of Trimethoprim: A Review

Trimethoprim derivative Schiff bases are versatile ligands synthesized with carbonyl groups from the condensation of primary amines (amino acids). Because of their broad range of biological activity, these compounds are very important in the medical and pharmaceutical fields. Biological activities such as antibacterial, antifungal and antitumor activity are often seen. Transition metal complexes derived from biological activity Schiff base ligands have been commonly used