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.
Praise be to God, Lord of the Worlds, and prayers and peace be upon the Master of Messengers and his family and companions.
The study of the jurisprudential opinions of scholars, their choices, or their weightings, sheds light on the approach they followed in their choices, and reveals the originality of the scholar or his influence on those who preceded him from among the scholars.
And the commentators of the noble hadith of the Prophet have their important contributions in this aspect, as they undertake the task of explaining the noble hadith, the second source of legislation
Contemporary commentators have their share in the service of the honorable hadith, and the statement of their choices and preferences, and am
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Chronic Kidney Disease (CKD) is a public health problem and many studies support the link between kidney dysfunction and cardiovascular events. Aldosterone has been shown for decades that a plasma aldosterone concentration is elevated in CKD. Whilst, Osteoprotegerin (OPG), after its capacity to protect bone, also osteoprotegerin is elevated in patients with chronic kidney disease (CKD), where it could predict the deterioration of kidney function, cardiovascular, vascular events and all-cause mortality. On the other hand, fibroblast growth factors (FGFs), in patients with CKD, its levels seem to increase progressively as kidney function worsens. The aim of the present study is to assess the correlations between serum osteoprotegerin
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The research aims to identify the importance of using the style of the cost on the basis of activity -oriented in time TDABC and its role in determining the cost of products more equitably and thus its impact on the policy of allocation of resources through the reverse of the changes that occur on an ongoing basis in the specification of the products and thus the change in the nature and type of operations . The research was conducted at the General Company for Textile Industries Wasit / knitting socks factory was based on research into the hypothesis main of that ( possible to calculate the cost of activities that cause the production through the time it takes to run these activities can then be re- distributed product cost
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The expansion of the social media environment has created its own linguistic realities which involve more colloquial communication and practical employment of language. This research focuses on nominalizations in detail, which are originally formed words that have been changed for a noun role. These nominalizations are examined within the context of Facebook posts. The research aims to discover the various nominalizations used and how often they appear in a large sample of data from Public Facebook Posts Corpora. Computational linguistics opened new fields of study and enabled researchers to study large amounts of data easily, making it easier to identify patterns. Two computational methods of identifying nominalization in a large dataset w
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The Co (II), Ni (II) ,Cu(II), Zn(II) ,Cd(II) and Hg(II) complexes of mixed of amino acid (L-Alanine ) and Trimethoprim antibiotic were synthesized. The complexes were characterized using melting point, conductivity measurement and determination the percentage of the metal in the complexes by flame (AAS). Magnetic susceptibility, Spectroscopic Method [FTIR and UV-Vis]. The general formula have been given for the prepared mixed ligand complexes [M(Ala)2(TMP)(H2O)] where L- alanine (abbreviated as (Ala ) = (C5H9NO2) deprotonated primary ligand, L- Alanine ion .= (C5H8NO2 -) Trimethoprim (abbreviated as (TMP ) = C10H11N3O3S M(II) = Co (II),Ni(II) ,Cu(II), Zn(II) ,Cd(II) and Hg(II). The results showed that the deprotonated L- Alanine by KOH (Ala
... Show MoreThe developed financial system is essential for increasing economic growth and poverty reduction in the world. The financial development helps in poverty reduction indirectly via intermediate channel which is the economic growth. The financial development enhancing economic development through mobilization of savings and channel them to the most efficient uses with higher economic and social returns. In addition, the economic growth reduces the poverty through two channels. The first is direct by increasing the introduction factors held by poor and improve the situations into the sectors and areas where the poor live. The second is indirect through redistribution the realized incomes from the economic growth as well as the realiz
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The study has tackled three important variables on the strategic and organizational level, that are : (Administrative skill, strategic Entrepreneurship and organizational flexibility). Through the statistical analysis is, the research hers have sought to identify the relation among them. The study has been applied on a sample of (44) private banks in Iraq. A questionnaire, which has been designed according to a number of international standards, has been used. It's made of (29) items that cover the three variables to test their hypotheses. A number of statistical tools have been used A number of conclusion have been reached and recommendations have also been suggested.
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