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.
This research is concerned with qualitatively studying the history of an ancient family, one of the most prominent noble, Alawite families, that assumed the position of the Student Union for the Alawite Supervision in the city of Nishapur in Khorasan during the centries (4-6 H./ 10-12 A.H.). Thus, the research aims to investgate the historical news, and the outstanding Zubarah figures who experience the supereme the religious, historical and scientific position in Khorasan generally and Nishapur particularily. It further aims at arriving at the true meaning of the name Zubarah, and to whom it was called, and the extent of this family’s affiliation to the noble Alawi House, and how they moved to live and settle in the cities of the East
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Social Aspects in the Kingdom of Mali Through Ibn Battuta's book Tuhfat Alnuddar in Garaeb Al Amsar Wa Ajaeb Al Asfar
Abstract:
The tax is one of the elements of the general revenues of the state and contributes to covering its expenses. Taxes are imposed in most countries of the world. The tax proceeds depend on a set of factors that contribute either positively or negatively to the tax share by increasing or decreasing it. Therefore, the research aims to demonstrate the role of the tax examiner's procedures in achieving the validity of the taxable base and its reflection on the tax proceeds, as well as reviewing the tax examiner's procedures related to the tax return process. Examination and tax audit of the financial statements, as well as presenting the financial statements to an independent and i
... Show MoreThe study involved preparing a new compound by combining Schiff bases generated from compounds for antipyrine, including lanthanide ions (lanthanum, neodymium, erbium, gadolinium, and dysprosium). The preparation of the ligand from condensation reactions (4-antipyrinecarboxaldehyde with ethylene di-amine) at room temperature, and was characterization using spectroscopic and analytical studies ( FT-IR, UV-visible spectra, 1H-NMR, mass spectrometry, (C.H.N.O), thermogravimetric analysis (TGA), in addition to the magnetic susceptibility and conductivity measurement of the synthesis complexes, among the results we obtained from the tests, we showed that the ligand behaves with the (triple Valence) lanthanide ions, the multidentate
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Background: Nasal obstruction is common in otorhinolaryngology outpatient visitors. The diagnosis of such compliant is by history, clinical examination and diagnostic procedures. Nasal endoscopy and computerized tomography scan are common diagnostic investigations. Nasal obstruction is either anterior or posterior (nasal septal deviations, hypertrophied turbinate pathological cyst, polyps, mass etc), or postnasal obstruction (hypertrophied turbinate, adenoid hypertrophy, nasopharyngeal cyst or nasopharyngeal tumors).
Aim of study: Prospective study to compare endoscopic finding and computerized tomography of nose, paranasal sinuses and postnasal space as diagnostic methods for nasal obstruction and other nose, p
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Abstract
This research aims to analyze the reality of the production process in an assembly line Cars (RUNNA) in the public company for the automotive industry / Alexandria through the use of some Lean production tools, and data were collected through permanence in the company to identify the problems of the line in order to find appropriate to adopt some Lean production tools solutions, and results showed the presence of Lead time in some stations, which is reflected on the customer's waiting time to get the car, as well as some of the problems existing in the car produced such as high temperature of the car, as the company does not take into account customer preferences,
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The objective of the study is to demonstrate the predictive ability is better between the logistic regression model and Linear Discriminant function using the original data first and then the Home vehicles to reduce the dimensions of the variables for data and socio-economic survey of the family to the province of Baghdad in 2012 and included a sample of 615 observation with 13 variable, 12 of them is an explanatory variable and the depended variable is number of workers and the unemployed.
Was conducted to compare the two methods above and it became clear by comparing the logistic regression model best of a Linear Discriminant function written
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The nuclear structure of 38Ar, 59Co, 124Sn, 146Nd, 153Eu and 203Tl target nuclei used in technology for nuclear batteries have been investigation, in order that, these nuclei are very interesting for radioisotope thermo-electric generator (RTG) space studies and for betavoltaic battery microelectronic systems. The single particle radial density distribution, the corresponding root mean square radii (rms), neutron skin thicknesses and binding energies have been investigated within the framework of Hartree-Fock Approximation with Skyrme interaction. The bremsstrahlung spectrums produced by absorption of beta particles in betavoltaic process and backscattered p
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Mutations in genes encoding proteins necessary for detoxifying oxidative stress products have been predicted to increase susceptibility to lung cancer (LC). Despite this, the association between waterpipe tobacco smoking (WP), genetic polymorphisms, and LC risk remains poorly understood. This is the first study to explore the relationship between WP tobacco smoking and these genetic factors. Previously, we investigated the association of GSTP1 SNPs (rs1695-A/G and rs1138272-C/T) with LC in Iraqi males who smoke WP. Here, we expanded our analysis to include GSTM1 (active/null) and GSTT1 (active/null) genotypes, both individually and in combination with GSTP1 SNPs. Multiplex PCR and RFLP-PCR assays were utilized to determine the genotypes of
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