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.
In this study , the effect of an organic compound prepared as derivative of oxazepine tested on the activities of aspartate amino trasferase (AST) and alanin amino transferase (ALT). The kinetic study of such enzymes is in the presence of oxazepine derivative. The results revealed that the organic compound is a non competitive inhibitor for both enzymes. The Km value for AST is 1.3 × 10-3 M and Vmax for the uninhibited is 200 U/mL and for the inhibited is 111.1 U/mL while Km value for ALT is 2.5 × 10-3 M and Vmax are 89.66 U/mL and 56.77 U/mL for the uninhibited and inhibited enzyme respectively.
The article considers semantic and stylistic motivations for using obsolete lexicon (historicisms) in the text of a work of art. The specifics of the functioning of this process are presented against the background of the features of the contemporary Russian literary language. Attention is focused on the fact that the layer of obsolete lexical units belongs to a number of nationally specific vocabulary, the development of which forms an understanding of the nature of the actualized language. In addition, it should be noted that the semantics of historicisms is culturally commensurate: the latter is explained by the fact that the deactuation of linguistic units is positioned as parallel to the sociocultural and political changes.
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In its theoretical framework, this study dealt with the subjects of high commitment management and organizational excellence, as the study came in response to the growing developments and changes in the fields of management. It includes an analysis of correlation and effect between high commitment management, which has been attracting a lot of attention recently due to the intensifying rivalry between organizations because of certain external factors like globalization and world markets liberation, and its effect in achieving organizational excellence.
The practical framework, on the other hand, dealt with the analysis of correlation and effect between the study's variables. The problem
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(3)
A new speed and sensitive batch and merging zones-flow injection analysis spectrophotometric ways for estimation of captopril in a fine material and in pharmaceutical formulations were suggested. The procedure was depended on the decline of Fe(III) as FeCl3 to Fe(II) by captopril in acetic acid as medium, the produced Fe(II) interplays with 1,10-phenanthroline to compose a soluble orange-red colored product that is determined at maximum wave length of 511nm. The manifold FIA system was able to determine of CPL. with a throughput 51 sample/h. Calibration curves of absorbance against concentration sign of that Beer, s law is submitted to within the concentration scale o
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(2)
The complexes of the 2-hydroxy-4-Nitro phenyl piperonalidene with metal ions Cr(III), Ni(II), Pt(IV) and Zn(II) were prepared in ethanolic solution. These complexes were characterized by spectroscopic methods, conductivity, metal analyses and magnetic moment measurements. The nature of the complexes formed in ethanolic solution was study following the molar ratio method. From the spectral studies, monomer structures proposed for the nickel (II) and Zinc (II) complexes while dimeric structures for the chromium (III) and platinum (IV) were proposed. Octahedral geometry was suggested for all prepared complexes except zinc (II) has tetrahedral geometry, Structural geometries of these compounds were also suggested in gas phase by using
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A theoretical calculation of the binding and excitation energies have been used at low – lying energies based on shell model and quantum theory. In this model, we evaluated the energies under assume Ni 28 56 30 as inert core with two nucleon extra, nucleons in the 2P3/2 , 1f 5/2 and 2P1/2 configuration. Modified Surface Delta Interaction (MSDI) and Reid's Potential (RP) theory for two body matrix elements are evaluated by using a Matlab program to calculate the energies of experimental and Reid single particle energies. Our results of the theoretical calculation have been compared with the experimental results, which show no good agreement with the experiment but have a good agreement wit
... Show MoreEthylenediamine was reacted in the first step with 2,5 – hexandion to produce the precursor [A] , then [A] was reacted with diethylmalonate to give the new tetradentate macrocyclic Ligand [H2L].This Ligand was reacted with some metal ions in ethanol to give a series of new metal complexes of the general formula [M(HnL)X]m ( where : M= CrIII , n = 0 , X= Cl2 , m= -1 ; M = MnII , FeII , NiII , CuII , n = 1 , X= Cl2 , m = -1 ; M = CoII , n = 0 , X = Cl , m = -1 ; M = PdII , n = 0 , X=0 , m = 0 ; M = CdII , n = 2 , X = 0 , m = +2 . All compounds were characterize
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The research aims to identify tax exemptions, their objectives and types, as well as to shed light on the concept of sustainable development, its objectives, dimensions and indicators (economic, social and environmental), as well as to analyze the relationship between tax exemptions and economic development, in addition to measuring and analyzing the impact of tax exemptions on economic development in Iraq for the period ( 2015 - 2021) using the NARDL model. The research problem centers on the fact that failure to employ financial policy tools correctly led to a weakness in achieving economic justice, which leads to a failure to improve social welfar
... Show MoreThis work represents the preparation of the starting material, 3-chloro-2-oxo-1,4-dithiacyclohexane (S) using a new method. This material was reacted with, 4-phenylthiosemicarbazide to give (H3NS3) as a tetradentate ligand H3L. New complex of rhenium (V) with this ligand of the formula [ReO(L)] was prepared. New complexes of the general formula [M(HL)] of this ligand when reacted with some metal ions where: M = Ni(II), Cu(II), Cd(II), Zn(II), Hg(II) have been reported. The ligand and the complexes were characterized by infrared, ultraviolet–visible, mass, 1H nuclear magnetic resonance and atomic absorption spectroscopic techniques and by (HPLC), elemental analysis, and electrical conductivity. The proposed structure for H3L with Re (V) i
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The present study is entitled “Problems of Translating Holy Qur’an Antonyms into German: An Analytical Study”. It discusses some of the problems of translating Holy Qur’an verses that contain words so opposite in meaning to another word. The main concern of the study stresses some of the errors in translating the oppositeness of certain words of Holy Qur’an from Arabic into other languages like German, a problem that can be traced back to the fact that such words may have two opposites in meaning, one is considered and the other is completely neglected.
The errors in translating al Qur’an Antonyms can be summarized for several reasons: literal translation, ignorance of the different view
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