Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
The upbringing of Yehuda Amichai and the conditions he lived in had a great influence on his deep sense of pain, which made him think of death and suicide. Especially after the Nazis came to power in Germany, and his emigration with his family. Amichai searched for love throughout his life, and his failure was one of the most important factors affecting his psyche, which is A deep influence that made him live in harsh and painful pains that broke him, and prevented her from achieving his ambitions in life.Dramatic texts are characterized by repetition in writing and presentation. It is a textual discourse that has two advantages, first, that it can be read as a literary text like all other literary texts, and second, that it can be consider
... Show MoreThe aims of the paper are to present a modified symmetric fuzzy approach to find the best workable compromise solution for quadratic fractional programming problems (QFPP) with fuzzy crisp in both the objective functions and the constraints. We introduced a modified symmetric fuzzy by proposing a procedure, that starts first by converting the quadratic fractional programming problems that exist in the objective functions to crisp numbers and then converts the linear function that exists in the constraints to crisp numbers. After that, we applied the fuzzy approach to determine the optimal solution for our quadratic fractional programming problem which is supported theoretically and practically. The computer application for the algo
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Background: Tumors of the oral cavity are under
estimated in general dental and medical practice,
some authors describe it as the forgetting disease,
others wondering if the attention paid to this disease
compared to its fatality (The 5-year survival rate is
about 50%) is enough for disease control? However;
this disease deserves a comprehensive assessment by
all dental and medical fields assumed to examine the
oral cavity regularly, especially otolaryngologist.
Objectives: To find out the sensitivity and specificity
of clinical examination in diagnosing oral tumors and
premalignant conditions by otolaryngologist.
Methods: Across sectional retrospective study was
conducted in the:
-study design:
The research aims to estimate missing values using covariance analysis method Coons way to the variable response or dependent variable that represents the main character studied in a type of multi-factor designs experiments called split block-design (SBED) so as to increase the accuracy of the analysis results and the accuracy of statistical tests based on this type of designs. as it was noted in the theoretical aspect to the design of dissident sectors and statistical analysis have to analyze the variation in the experience of experiment )SBED) and the use of covariance way coons analysis according to two methods to estimate the missing value, either in the practical side of it has been implemented field experiment wheat crop in
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In this study ZnS thin film was prepared by using thermal evaporation vacuum technique under the pressure (10-6) Torr on glass substrate at room temperature and annealing at 523 K Samples were irradiated to CO2 laser of power (1 watt) and wave length (10.6) μm at distance 10 cm from the source during (5 sec). The absorbance spectra was recorded by using UV-visible spectrophotometer and used to calculated some of optical properties investigated including their transmittance, reflectance spectra, energy gap, and extinction coefficient. From the result of thin films samples at room temperature and at 523 K, we conclude that the irradiation by laser causes a decrease in the transmittance and increasing in reflection and extinction coeffic
... Show MoreIn this study, (50–110 nm) magnetic iron oxide (α-Fe2O3) nanoparticles were synthesized by pulsed laser ablation of iron target in dimethylformamide (DMF) and sodium dodecyl sulfate (SDS) solutions. The structural properties of the synthesized nanoparticles were investigated by using Fourier Transform Infrared (FT-IR) spectroscopy, UV–VIS absorption, scanning electron microscopy (SEM), atomic force microscopy (AFM), and X-ray diffraction (XRD). The effect of laser fluence on the characteristics of these nanoparticles was studied. Antibacterial activities of iron oxide nanoparticles were tested against Gram-positive; Staphylococcus aureus and Gram-negative; Escherichia coli, Pseudomonas aeruginosa and Serratia marcescens. The results sh
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This work reports the development of an analytical method for the simultaneous analysis of three fluoroquinolones; ciprofloxacin (CIP), norfloxacin (NOR) and ofloxacin (OFL) in soil matrix. The proposed method was performed by using microwave-assisted extraction (MAE), solid-phase extraction (SPE) for samples purification, and finally the pre-concentrated samples were analyzed by HPLC detector. In this study, various organic solvents were tested to extract the test compounds, and the extraction performance was evaluated by testing various parameters including extraction solvent, solvent volume, extraction time, temperature and number of the extraction cycles. The current method showed a good linearity over the concentration ranging from
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In this study, nano TiO2 was prepared with titanium isopropoxide (TTIP) as a resource to titanium oxide. The catalyst was synthesized using phosphotungstic acid (PTA) and, stearyl trimethyl ammonium bromide (STAB) was used as the structure-directing material. Characterization of the product was done by the X-ray diffraction (XRD), X-ray fluorescent spectroscopy (XRF), nitrogen adsorption/desorption measurements, Atomic Force Microscope (AFM) and Fourier transform infrared (FTIR) spectra, were used to characterize the calcined TiO2 nanoparticles by STAB and PWA. The TiO2 nanomaterials were prepared in three crystalline forms (amorphous, anatase, anatase-rutile). The results showed that the
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In this study, nano TiO2 was prepared with titanium isopropoxide (TTIP) as a resource to titanium oxide. The catalyst was synthesized using phosphotungstic acid (PTA) and, stearyl trimethyl ammonium bromide (STAB) was used as the structure-directing material. Characterization of the product was done by the X-ray diffraction (XRD), X-ray fluorescent spectroscopy (XRF), nitrogen adsorption/desorption measurements, Atomic Force Microscope (AFM) and Fourier transform infrared (FTIR) spectra, were used to characterize the calcined TiO2 nanoparticles by STAB and PWA. The TiO2 nanomaterials were prepared in three crystalline forms (amorphous, anatase, anatase-rutile). The results showed that the nanoparticles of anatase TiO2 have good cata
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