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.
Research Summary :
Praise be to God, Lord of the Worlds, and prayers and peace be upon the Master of the Messengers, his family and all his companions, then after:
This is brief research that contained between its two covers one of the jurisprudence rules derived from Islamic Sharia that guarantees the right of others, in case of forcing to do the prohibited act, and it is a restriction of the rule: “Necessities allow prohibitions” and “Hardship brings facilitation” and support for the rule: “Necessities are valued.” It is an origin in alleviating the taxpayer definitely , and the study has briefly shown some of the jurisprudential appli
... Show MoreIn the midst of rapid changes and difficultiesand the tough competition faced by the Iraqi banks, it has become necessary to focus on a significant aspect of administrative work; that is strategic planning and the key role of implementation within this process in improving the banking service quality. It has emerged as a critical and main competitive weapon for distinguishing the services provided by banks from each other in an effort to participate in increasing market share of the bank in question in question; in its growth, continuation and profit increase.
The research has addressed the relation between the independent variable (implementation within strategic planning), and the dependent variable (banking service quality and
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Rheumatoid arthritis is a chronic inflammatory autoimmune disease its etiology is unknown . The classical autoimmune diseases, have adaptive immune genetic associations with autoantibodies and major histocompatibility complex(MHC) class II such as rheumatoid arthritis (RA), diabetes mellitus type two (DM II). Serum of99 males suffering from RA without DMII as group (G1), 45 males suffering from RA with DM II as group (G2) and 40 healthy males as group (G3) were enrolled in this study to estimation of alkaline phosphates (ALP),C-reactive protein(CRP) and Pentraxin-3(PTX). Results showed a highly significant increase in PTX3 levels in G1 and G2 compared to G3 and a significant decrease in G1comparing to G2. Results also revealed a si
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Direct determination of trace metals Zn, Mn, Cu and Co were performed in serum
blood samples of two groups diabetic patient type 2 and non diabetes by ICP spectrometric
method. Results show the low levels of these elements Zn, Mn and Co while high level of Cu
detected compared with non diabetes according to these results good evidence can be made to
control these levels through a special diet containing these metals.
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Background: Fruits and their by-products are the primary sources of bioactive chemicals in plants. Because of its phytochemical richness, Annona squamosa fruits have gained the alertness of people willing in health-promoting diets. The purpose of this in vitro study was to evaluate the cytocompatibility effect of ethanolic crude extract of Annona squamosa pulp against a human normal cell line as a mouthwash for children. Material and method: The ethanolic extract of Annona squamosa pulp was extracted using the ultrasonic method and then lyophilized to make it powder. The MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazolium bromide) test was performed to investigate the cytotoxic activity of the pulp extract on a human normal cell l
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4-[(2-Amino-4-phenylazo)-methyl]-cyclo hexane carboxylic acid, a new Azo (LH2) ligand, was synthesized by reaction of the diazonium salt of trans-4-(amino-methyl) cyclo hexane carboxylic acid with 3-amino phenol. The azo ligand was characterized by micro elemental analysis (C.H.N.O.) and TGA as well as spectroscopic techniques (UV-Vis, FTIR, 1H-NMR, and LC-Mass). Atomic absorption, elemental analysis, infrared, LC-Mass, TGA, and UV-Vis spectral methods, as well as conductivity and magnetic susceptibility, were used to characterize the complexes of Ni (II), Pd (II), and Pt (IV). The following general formula has been given for the produced compounds based on the results obtained, which are as followi
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A twisted-fin array as an innovative structure for intensifying the charging response of a phase-change material (PCM) within a shell-and-tube storage system is introduced in this work. A three-dimensional model describing the thermal management with charging phase change process in PCM was developed and numerically analyzed by the enthalpy-porosity method using commercial CFD software. Efficacy of the proposed structure of fins for performing better heat communication between the active heating surface and the adjacent layers of PCM was verified via comparing with conventional longitudinal fins within the same design limitations of fin material and volume usage. Optimization of the fin geometric parameters including the pitch, numb
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The selection of proper field survey parameters of electrical resistivity can significantly provide efficient results within a reasonable time and cost. Four electrode arrays of 2D Electric Resistivity Imaging (ERI) surveys were applied to characterize and detect subsurface archaeological bodies and to determine the appropriate array type that should be applied in the field survey. This research is to identify the subsurface features of the Borsippa archaeological site, Babylon Governorate, Middle Iraq. Synthetic modeling studies were conducted to determine the proper array and parameters for imaging the shallow subsurface features or targets. The efficiency of many array types has been tested for the detection the buried archaeolog
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