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.
15 sediment samples were collected; 8 samples from the eastern bank, and 7 samples from the western bank of Al-Wind River in Diyala governorate to assess the sediment pollution in some trace elements such as Fe, Ni, Cd, Zr, Zn and Cu in addition to some oxides such as Al2O3, CaO, Na2O and K2O to find the effect of anthropogenic pollution and the industrial production on the sediment closed especially Naftkhana by using some geochemical pollution indices such as: geoaccumulation factor (I-geo), enrichment factor (EF),contamination factor (CF), pollution loud index (PLI) and to evaluate the degree of weathering by Applying the Chemical Index of Alteration (CIA)in both banks of Al-Wind River. The
... Show MoreAnalyzing the impacts of Cattaneo-Christov flux, bioconvective Raleigh number and cross diffusion effects in electrically conducting micropolar fluid through a paraboloid revolution is assessed in this work. Non-dimensional equations are solved numerically using shooting technique with an aid of Matlab software. The impact of various parameters on velocity, temperature and concentration are discussed in detail and presented graphically. Harman number and micro rotation parameters are found and have an increasing influence on shear stress. The vertical velocity increases at free stream and the horizontal velocity increases near the surface when Grb increases, which follows the opposite trend for accumulation of Rb. T
... Show MoreThe road network in the Baranan mountain, near Dararash village, connecting Sulaymaniyah city with Qaradagh town, plays a major role in socio- economic activities of Qaradagh town and its surrounding villages. Any type of slope failure in the area may cause breaking up in traffic, loss of lives, and injuries.
For assessing the stability of rock slopes in the area, seven stations (rock-cut slopes) were selected along the road and evaluated by kinematic analysis, using DIPS v6.008 software and slope mass rating system (SMRTool - v205 software).
The kinematic analysis revealed that planar and wedge sliding may occur in stations no.2, 5, 6, and 7, flexural toppling
... Show MoreRoller Compacted Concrete is a type of concrete that is environmentally friendly and more economical than traditional concrete. Roller Compacted Concrete is typically used for heavy-duty and specialist constructions, such as hydraulic structures and pavements, because of its coarse surface. The main difference between RCC and conventional concrete mixtures is that RCC has a more significant proportion of fine aggregates that allow compaction and tight packing. In recent years, it has been estimated that several million tons of waste demolished material (WDM) produced each year are directed to landfills worldwide without being recycled for disposal. This review aimed to study the literature about creating a Roller-Comp
... Show MoreThe high carbon dioxide emission levels due to the increased consumption of fossil fuels has led to various environmental problems. Efficient strategies for the capture and storage of greenhouse gases, such as carbon dioxide are crucial in reducing their concentrations in the environment. Considering this, herein, three novel heteroatom-doped porous-organic polymers (POPs) containing phosphate units were synthesized in high yields from the coupling reactions of phosphate esters and 1,4-diaminobenzene (three mole equivalents) in boiling ethanol using a simple, efficient, and general procedure. The structures and physicochemical properties of the synthesized POPs were established using various techniques. Field emission scanning elect
... Show MoreThe current study shows the cytotoxicity effect of the Crassula ovata n-hexane extract on esophagus can¬cer. C. ovata is a perennial succulent plant belonging to the Crassulaceae family. In Africa, the leaves were used medicinally to cure epilepsy and diarrhoea by boiling them in milk. The hexane fraction, which is obtained through the maceration method, demonstrates the presence of many compounds that have an anticancer effect, which are ob¬tained by gas chromatography - mass spectroscopy. The phytosterol compound was isolated by a preparative thin layer chromato¬graph and was identified by liquid chromatography - mass spectroscopy. The hexane fraction was found to possess a strong anticancer effect against esophagus cancer. The
... Show MoreAbstract—The upper limb amputation exerts a significant burden on the amputee, limiting their ability to perform everyday activities, and degrading their quality of life. Amputee patients’ quality of life can be improved if they have natural control over their prosthetic hands. Among the biological signals, most commonly used to predict upper limb motor intentions, surface electromyography (sEMG), and axial acceleration sensor signals are essential components of shoulder-level upper limb prosthetic hand control systems. In this work, a pattern recognition system is proposed to create a plan for categorizing high-level upper limb prostheses in seven various types of shoulder girdle motions. Thus, combining seven feature groups, w
... Show MoreShear wave velocity is an important feature in the seismic exploration that could be utilized in reservoir development strategy and characterization. Its vital applications in petrophysics, seismic, and geomechanics to predict rock elastic and inelastic properties are essential elements of good stability and fracturing orientation, identification of matrix mineral and gas-bearing formations. However, the shear wave velocity that is usually obtained from core analysis which is an expensive and time-consuming process and dipole sonic imager tool is not commonly available in all wells. In this study, a statistical method is presented to predict shear wave velocity from wireline log data. The model concentrated to predict shear wave velocity fr
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