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.
In this work we investigate and calculate theoretically the variation in a number of optoelectronic properties of AlGaAs/GaAs quantum wire laser, with emphasis on the effect of wire radius on the confinement factor, density of states and gain factor have been calculated. It is found that there exist a critical wire radius (rc) under which the confinement of carriers are very weak. Whereas, above rc the confinement factor and hence the gain increase with increasing the wire radius.
The corrosion behavior of mild sleet in saturated aerated and de-aerated Ca(OH)2 solution was investigated using electrochemical measurements. The work was carried out with small coupons immersed in solutions containing different quantities of NaCl in presence of various NaN02 concentrations as corrosion inhibitors. It has been found thal:(1 ) In presence of NaCl, the time required to reach O2 evolution potential in de-aerated Ca(OH)2 polarized at 10μA/cm 2 is function of inhibitor concentration and it becomes lass as NaN02 increases compared with zero presence indicating the effectiveness of N
... Show MorePrimary amide derivatives as histone deacetylase inhibitors (HDACIs) are very rare. This paper describes the synthesis of primary amide derivatives (compounds 6 and 7) that have the requirements to be histone deacetylase inhibitors of the zinc-binding type. Both of them exhibited good cytotoxicity against the tested cancer cell lines with much lower cytotoxicity against normal cell line.
The present work reports the electrochemical synthesis of poly N Terminal tetrahydrophthalamic acid on stainless steel 316 (S.S), which acts as a working electrode, using an electrochemical polymerization technique. Fourier Transform Infrared Spectroscopy (FT-IR), Atomic Force Microscope (AFM) and Scanning Electron Microscope (SEM) characterized the formed polymer film. Corrosion protection tests for coated and uncoated S.S with polymer film were studied in 0.2 M hydrochloric acid (HCl) solution by using electrochemical polarization technique. Kinetic and thermodynamic activation parameters (Ea, A, ΔH*, ΔS* and ΔG*) were calculated. The biological activity of the polymeric film was determined against Gram positive (Staphy
... Show MoreIn this research is to study the influence of the aging heat treatment on the pitting corrosion resistance of martensitic stainless steel (MSS), where a number of specimens from martensitic stainless steel were subjected to solution treatment at 1100 oC for one hour followed by water quenching then aging in the temperatures range (500-750) oC for different holding times (1,5,10,15&20) hr. Accelerated chemical corrosion test and immersion chemical corrosion test were performed on samples after heat treatment. The results of the research showed that the pitting corrosion resistance is significantly affected by the aging temperature. Where found that the aging samples at a temperature of 500 °C have the highest ra
... Show MoreMetal oxide nanoparticles demonstrate uniqueness in various technical applications due to their suitable physiochemical properties. In particular, yttrium oxide nanoparticle(Y2O3NPs) is familiar for technical applications because of its higher dielectric constant and thermal stability. It is widely used as a host material for a variety of rare-earth dopants, biological imaging, and photodynamic therapies. In this investigation, yttrium oxide nanoparticles (Y2O3NPs) was used as an ecofriendly corrosion inhibitor through the use of scanning electron microscopy (SEM), Fourier transforms infrared spectroscopy (FT-IR), UV-Visible spectroscopy, X-ray diffraction (XRD), and energy dispersive X-ray spe
... Show MoreCorrosion- induced damage in reinforced concrete structure such as bridges, parking garages, and buildings, and the related cost for maintaining them in a serviceable condition, is a source of major concern for the owners of these structures.
Fly ash produced from south Baghdad power plant with different concentrations (20, 25 and 30) % by weight from the cement ratio were used as a corrosion inhibitor as a weight ratio from the cement content.
The concrete batch ratio under study was (1:1.5:3) cement, sand and gravel respectively which is used in Iraq. All the raw materials used were locally manufactured.
Concrete slabs (250x250x70) mm dimensions were casted, using Poly-wood molds. Two steel bars were embedded in the central po
The corrosion behavior of carbon steel at different Temperatures and in water containing different sodium chloride
concentrations under 3 bar pressure has been investigated using weight loss method . The carbon steel specimens were
immersed in water containing (100,400,700,1000PPM) of NaCl solution and under temperature was increased from
(90-120ºC) under pressures of 3 bar. The results of this investigation indicated that corrosion rate increased with NaCl
concentrations and Temperature.
In this research, nanocomposites of poly(methyl methacrylate) (PMMA) and a mixture of nano silica (SiO2) and nano zirconia (ZrO2) were prepared in different weight percentages of the nano fillers to improve some of the properties of PMMA resin to be used as a denture base material. The nano filles were surface modified with a coupling agent and added to the PMMA in different amounts. Impact strength, transverse strength, hardness and roughness were tested for both control and experimental groups. The results indicate that PMMA/silica/zirconia nanocomposites, prepared with 5% by weight of both types of fillers, had a slight increase in impact s
A series of Schiff bases linked to phthalimidyl phenyl sulfonate moiety have been synthesized via multistep synthesis. The first step involved reaction of phthalic anhydride with aniline producing N-phenyl phthalamic acid which was subsequently dehydrated to the corresponding N-phenyl phthalimide via treatment with acetic anhydride and anhydrous sodium acetate. The synthesized imide was treated with chlorosulfonic acid in the third step producing 4-(N-phthalimidyl) phenyl sulfonyl chloride which was introduced in reaction with 4-hydroxy acetophenone in the fourth step producing 4-[4-(N-phthalimidyl) phenyl sulfonate] acetophenone and this in turn was introduced successfully in condensation reaction with various aromatic primary amines affor
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