Density Functional Theory (DFT) at the B3LYP/6-311G basis set level was performed on six new substituted Schiff base derivatives of PINH [(phenylallylidene) isonicotinohydrazide], The calculated quantum chemical parameters correlated to the inhibition efficiency are 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), the absolute electronegativity (χ), Global electrophilicity index ( ) and the fraction of electron transferred (ΔN), all have discussed at their equilibrium geometry and their correct symmetry (Cs). Comparisons of the order of inhibition efficiency of the Schiff bases derivatives, and local reactivity were analyzed using Mulliken population analysis. The local reactivity has been studied through condensed softness indices in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks. Also vibration frequencies and IR absorption intensities were carried out for the calculated Schiff bases molecules. Also some physical values were studied such as heat of formation and total energy.
Internal curing is a method that has been advised to decrease the primary age cracking, mainly of concrete mixes using low (water to cementitious materials - w/cm) ratios corresponding to the self-compacting concrete-(SCC). This research aims to study the effect of the internal curing using saturated lightweight aggregate- (LWA) on the steel reinforcing corrosion in SCC. In this research, crushed bricks or thermostone were partially replaced by (20%) by the weight of sand and volumetrically measured. The results showed that the steel reinforcement of internally cured concrete showed a slight increase in corrosion up to 300 days of exposure to the saline solution (containing 3.5% NaCl). The ability of using the crushed bricks or thermostone
... Show MoreInternal curing is a method that has been advised to decrease the primary age cracking, mainly of concrete mixes using low (water to cementitious materials - w/cm) ratios corresponding to the self-compacting concrete-(SCC). This research aims to study the effect of the internal curing using saturated lightweight aggregate- (LWA) on the steel reinforcing corrosion in SCC. In this research, crushed bricks or thermostone were partially replaced by (20%) by the weight of sand and volumetrically measured. The results showed that the steel reinforcement of internally cured concrete showed a slight increase in corrosion up to 300 days of exposure to the saline solution (containing 3.5% NaCl). The ability of using the crushed bricks or thermostone
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Denture bases are fabricated routinely using Poly(methyl methacrylate) (PMMA) acrylic resin. Yet, it is commonly known for its major drawbacks such as insufficient strength and ductility. The purpose of this study was to improve the performance of PMMA acrylic resin as a denture base material by reinforcement with surface treated lithium disilicate glass ceramic powder. The ceramic powder was prepared by grinding and sieving IPS e.max CAD MT blocks. Then, the powder was surface treated with an organosilane coupling agent (TMSPM) and added to PMMA in amount of 1%, 3%, 5% and 7% by weight. Characterizations of the powder was done by particle size analysis, XRD and FTIR. Transverse strength, Impact strength, Shore D hardness and surface roughn
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Objective: The approximate life span of a silicone maxillofacial prosthesis is as short as1.5–2 years of clinical service, then a new prosthesis should be fabricated. The most common reasonfor re-making the prosthesis is silicone mechanical properties degradation. The aim of this studywas to assess some mechanical properties of VST-30 silicone for maxillofacial prostheses after addi-tion of intrinsic pigments.Methods: Two types of intrinsic pigments (rayon flocking and burnt sienna); each of them wasincorporated into silicone. One hundred and twenty samples were prepared and split into 4 groupsaccording to the conducted tests (tear strength, hardness, surface roughness, and tensile strengthand elongation percentage) with 30 samples for ea
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The work involves synthesis of new Schiff bases ([V] a, b and [VI] a, b), pyrazoles [VII] a, b and pyrazolines [VIII] a, b derivatives containing isoxazoline unit starting with chalcones. 4-bromoacetophenone was reacted with 4-hydroxybenzaldehyde or 4-hydroxyacetophenone was reacted with 4-bromobenzaldehyde in basic medium to give chalcone by Claisen-Schemidt reaction. The chalcons [I] a, b was reacted with hydroxylamine hydrochloride to form isoxazolines [II] a, b. which were reacted with ethyl chloro acetate in basic medium to get ester compounds [III] a, b. The condensation new ester [III] a, b with hydrazine hydrate80% yieldedacid hydrazide [IV] a, b. The later compound refluxing with 4-substituted benzaldehyde in dry benzene to give Sc
... Show MoreObjective: Benzoxazole derivatives have antifungal, anticancer, antibacterial, and anticonvulsant function. Encouraged by this comment, we agreed to synthesize new Benzoxazole compounds connected to the bases of Schiff's. Methods: 2,4-diaminophenol (1) was prepared by the reaction of 2,4-dinitrophenol and sodium dithionate. Compound (1) reacted with either acetic acid to afford compound (2) or with formic acid to afford compound (3). The Schiff bases were preparation from the reaction condensing reaction of compound (2) or (3) and aromatic aldehydes or ketone; [p-nitrobenzaldehyde, p-hydroxybenzaldehyde, p-chlorobenzaldehyde, p-bromoacetophenone and terephthaldehyde]. Results: FTIR and 1H-NMR spectroscopy characterized all of the pr
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The use of varied quantities of orphenadrine to protect stainless steel against corrosion in an acidic media at 298 K has been investigated. It was observed that when the drug's concentration is increased, the drug's speed of corrosion lowers. The data of inhibition efficiency (percent IE) in the presence of orphenadrine drug and corrosion resistance showed that the highest protection efficiency was achieved with the best concentration, and that the corrosion rate decreased with increasing orphenadrine drug concentrations, making it a good inhibitor for stainless steel in an acidic environment. The theoretical investigation proved the efficiency of the drug for inhibition, as the drug is absorbed on the surface of the stainless st
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Reaction of,2- [( 4- amio phenyl ) diazenyl] 1,3,4- thiadiazole -5- thiol (S1) with p- chlorobenzeldehyde,3,4 – dimethoxy benzaldehyde and pyrrol-2- carbonxaldehyde gave -5- [{4-(4-chlorobenzylidene amino) phenyl} diezenyl]-1,3,4- thiadiazole-2- thiol (S2),5-[{ 4-[(3,4- dimethoxybenzyldene )amino phenyl ] diazenyl)-1,3,4- thiadiazole-2-thiol,(S3) and -5- [4-(1,H – pyrrol -2- yl- methylene)amino phenyl] diazenyl)-1,3,4- thiadiazole-2- thiol (S4) respectively as schiff's bases compounds. On the same route-2-[(4-amino-1- naphthyl ) diazenyl] -1,3,4- thiadiazole -5- thiol (S5) reacts with –p- chloro benzaldehyde and –m- nitrobenzaldehyde to give the follwing schiff's bases -5-[{ 4-(4- chloro benzylidene ) amino -1- naphthyl} diazenyl]
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Corrosion rate tests were carried out on carbon steel under concentration cells conditions of oxygen and sodium chloride. The effect of aeration in one compartment on the corrosion rate of both coupled metals was determined. In addition, the effects of time and temperatures on the corrosion rate of both coupled metals and galvanic currents between them were investigated. Corrosion potentials for the whole range of operating conditions under concentration cell conditions were also studied. The results showed that under aeration condition, the formation of concentration cell caused a considerable corrosion rate of the Carbon steel specimens coupled in different concentrations of O2 and NaCl due to the galvanic effect
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