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 research deals with the interchange of the sign transformed from the universal to the local in the theatrical show through the direction processing in the production of a communicative artistic discourse and message, thus making the process of reading the speech and recognizing it by taking into account the cultural differences, customs and local rituals of each country, region, or area. The problem of the research was focused on answering the following question: What are the requirements for the sign in terms of its transformation between the universality and locality in the read-out?
The importance of research is to determine the requiremen
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This article includes designed and synthesized for bent-shaped liquid crystal molecules starting from 5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione and two moles of chloroacetylchloride in N, N-dimethyl formamide (DMF) and triethylamine (TEA) to product compound [I] ,then reacted the later compound with two moles of 4-hydroxybenzonitrile to yield nitrile compound [II]. Likewise, reaction 5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione and two moles of ethylchloroacetate with fused sodium acetate in ethanol to create an ester compound [III], and then the later compound was reacted with two moles of hydrazine hydrate in ethanol to obtained hydrazide acid compound [IV]. After that, the compound [IV] reacted with two moles of ethyl acetoacetate in
... Show MoreThis study uses an environmentally friendly and low-cost synthesis method to manufacture zinc oxide nanoparticles (ZnO NPs) by using zinc sulfate. Eucalyptus leaf extract is an effective chelating and capping agent for synthesizing ZnO NPs. The structure, morphology, thermal behavior, chemical composition, and optical properties of ZnO nanoparticles were studied utilizing FT-IR, FE-SEM, EDAX, AFM, and Zeta potential analysis. The FE-SEM pictures confirmed that the ZnO NPs with a size range of (22-37) nm were crystalline and spherical. Two methods were used to prepare ZnO NPs. The first method involved calcining the resulting ZnO NPs, while the second method did not. The prepared ZnO NPs were used as adsorbents for removing acid black 210
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Inherent fluctuations in the availability of energy from renewables, particularly solar, remain a substantial impediment to their widespread deployment worldwide. Employing phase-change materials (PCMs) as media, saving energy for later consumption, offers a promising solution for overcoming the problem. However, the heat conductivities of most PCMs are limited, which severely limits the energy storage potential of these materials. This study suggests employing circular fins with staggered distribution to achieve improved thermal response rates of PCM in a vertical triple-tube heat exchanger involving two opposite flow streams of the heat-transfer fluid (HTF). Since heat diffusion is not the same at various portions of the PCM unit,
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This study expands the state of the art in studies that assess torsional retrofit of reinforced concrete (RC) multi-cell box girders with carbon fiber reinforced polymer (CFRP) strips. The torsional behavior of non-damaged and pre-damaged RC multi-cell box girder specimens externally retrofitted by CFRP strips was investigated through a series of laboratory experiments. It was found that retrofitting the pre-damaged specimens with CFRP strips increased the ultimate torsional capacity by more than 50% as compared to the un-damaged specimens subjected to equivalent retrofitting. This indicated that the retrofit has been less effective for the girder specimen that did not develop distortion beforehand as a result of pre-loading. From
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The neutrophil/ lymphocyte ratio (NLR) and platelet/lymphocyte ratio (PLR) have the potential to be inflammatory markers that reflect the activity of many inflammatory diseases. The aim of this study was to evaluate the NLR and PLR as potential markers of disease activity in patients with ankylosing spondylitis.
The study involved 132 patients with ankylosing spondylitis and 81 healthy controls matched in terms of age and gender. Their sociodemographic data, disease activity scores using the Bath Ankylosing
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This Paper aims to plan the production of the electrical distribution converter (400 KV/11) for one month at Diyala Public Company and with more than one goal for the decision-maker in a fuzzy environment. The fuzzy demand was forecasting using the fuzzy time series model. The fuzzy lead time for raw materials involved in the production of the electrical distribution converter (400 KV/11) was addressed using the fuzzy inference matrix through the application of the matrix in Matlab, and since the decision-maker has more than one goal, so a mathematical model of goal programming was create, which aims to achieve two goals, the first is to reduce the total production costs of the electrical distribution converter (400 KV/11) and th
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The aims of study is to detect the inhibitory effect of Saccharomyces boulardii and Lactobacillus acidophilus on Escherichia coli that has been isolated from recurrent urinary tract infection in women. The sensitivity of E.coli isolates to antibiotics had been studied and the most resistant E.coli isolate to antibiotics had been studied .The cup assay was used on nutrient agar and Muller-Hinton agar to detect the inhibitory activity for each S.boulardii yeast grown on YEGP media and L.acidophilus grown on MRS media in which the result showed a high inhibition activity for each of them .Also in this study the adhesion property of E.coli had been evaluated in the presence of S.boulardii at concentration of 1×109 and L.acidophilus at conc
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The reaction of L-ascorbic acid with the tirchloroacetic acid in the presence of potassium hydroxide gave new product Bis[O,O-2,3;O,O-5,6(chlorocarboxylicmethyliden)]Lascorbic acid (H2L) which was isolated and characterized by 1H,13C-NMR, elemental analysis (C,H,N), UV-Visible and Fourier Transform Infrared (FTIR). The complexes of the ligand (H2L) with metal ions, M+2= (Cu, Co, Ni, Cd and Hg) were synthesized and characterized by FTIR, UV-Visible, molar conductance, atomic absorption, magnetic susceptibility and the molar ratio. The analysis evidence showed the binding of the metal ions with (H2L) through the bicarboxylato group manner resulting in six-coordinated metal ion. The TLC for (H2L) and complexes showed one spot for eac
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