Enol-Keto tautomerism in 1-[(E)-1,3-benzothiazol-2-ylazo]naphthalen-2-ol has been studied using the B3LYP functional of density functional theory (DFT) with 6-31G(d,p) basis set. Relative and absolute energies, transition state geometries (TS), dipole moments, entropies, enthalpies and Gibbs free energies, equilibrium constants (KT) and rate of tautomerization (kr) were calculated. Also, the computations of geometries and vibration frequencies for the tautomers were calculated and compared. The results of the calculations showed that the enol form is the most stable form than other isomers, this might be due to intra-hydrogen bonding. The TS1 activation energies for tautomer A ↔ B, tautomer A ↔ C and tautomer B ↔ C are 92.65, 199.56 and 225.71 kJ/mol respectively. The TS1 is lower than TS2 by 102 kJ/mol, showing that A ↔ B and B ↔ C paths are thermodynamic control and A ↔ C path is a kinetic control. The overall calculated KT ≈ 1, indicating that all tautomers present in significant proportions.
Chromium oxide (Cr2O3) doped ZnO nanoparticles were prepared by pulsed laser deposition (PLD) technique at different concentration ratios (0, 3, 5, 7 and 9 wt %) of ZnO on glass substrate. The effects of ZnO dopant on the average crystallite size of the synthesized nanoparticles was examined By X-ray diffraction. The morphological features were detected using atomic force microscopy (AFM). The optical band gap value was observed to range between 2.78 to 2.50 eV by UV-Vis absorption spectroscopy, with longer wavelength shifted in comparison with that of the bulk Cr2O3 (~3eV). Gas sensitivity, response, and recovery times of the sensor in the presence of NH3
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In this study, the use of non-thermal plasma theory to remove toxic gases emitted from a vehicle was experimentally investigated. A non-thermal plasma reactor was constructed in the form of a cylindrical tube made of Pyrex glass. Two stainless steel rods were placed inside the tube to generate electric discharge and plasma condition, by connecting with a high voltage power supply (up to 40 kV). The reactor was used to remove the contaminants of a 1.25-liter 4-cylinder engine at ambient conditions. Several tests have been carried out for a ranging speed from 750 to 4,500 rpm of the engine and varying voltages from 0 to 32 kV. The gases entering the reactor were examined by a gas analyzer and the gases concentration ratio
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An inert matrix that is used to control the release of (PTX) was prepared using Eudragit RL100 and RSPM types as matrix forming agent . The matrices were prepared by either dry granulation(slugging) , or wet granulation method using chloroform as a solvent evaporation vehichle. The cumulative release was adjusted by using polyvinylpyrollidone (PVP) or ethylcellulose (EC) polymers .The results indicated that both methods of preparation were valid for incorporation PTX as a sustained release granules .Moreover ,the results revealed that best polymer used was Eudragit RSPM in 3:20 polymer drug ratio .Besides to that , the results indicated that the release profiles were affected by pH- medium&
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3D models delivered from digital photogrammetric techniques have massively increased and developed to meet the requirements of many applications. The reliability of these models is basically dependent on the data processing cycle and the adopted tool solution in addition to data quality. Agisoft PhotoScan is a professional image-based 3D modelling software, which seeks to create orderly, precise n 3D content from fixed images. It works with arbitrary images those qualified in both controlled and uncontrolled conditions. Following the recommendations of many users all around the globe, Agisoft PhotoScan, has become an important source to generate precise 3D data for different applications. How reliable is this data for accurate 3D mo
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This paper deals with numerical approximations of a one-dimensional semilinear parabolic equation with a gradient term. Firstly, we derive the semidiscrete problem of the considered problem and discuss its convergence and blow-up properties. Secondly, we propose both Euler explicit and implicit finite differences methods with a non-fixed time-stepping procedure to estimate the numerical blow-up time of the considered problem. Finally, two numerical experiments are given to illustrate the efficiency, accuracy, and numerical order of convergence of the proposed schemes.
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A Copper- Mullet walled Carbon Nanotube Cu/MWCNT composite coatings prepared by direct and pulse electrodeposition with various contents of MWCNT particles, using electrodeposition method from acidic sulfate bath. The effect of the current density, pulse frequency and particle loading (PL) of MWCNT particle in the electrolyte on the morphology and volume fraction Vol% of MWCNT in deposit were investigate. The experimental results indicated that the depositing condition affect on the microstructure of deposited copper and MWCNT Vol% in deposit. Also, the Vol% of MWCNT increases in deposit with particle loading (PL) increasing in the bath and increased with increased current density. Increasing MWCNTs in electrolyte produced increase
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