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.
Abstract
The aim of the current research is to identify the level of availability of written expression skills included in the Arabic language curriculum document among middle school students from the teachers' point of view. The researcher used the descriptive approach. To analyze the data and access the research results, he used the (SPSS) program. The research was conducted during the first semester of the academic year 1442/1443 AH on a random sample of Arabic language teachers in the Bisha Education Department. They reached about (213) male and female teachers. The results revealed a number of indicators: the level of availability of written expression skills among middle school students in Bisha governorate
... Show MoreMarketing Intelligence is one of the important methods of collecting information about competitors ' products and changes in customers ' tastes and needs that contribute to determining the policies to be followed in product development.
The problem of research, which seeks to be answered by the extent to which the companies in question have the appropriate and effective mechanisms to develop their products, and the nature of the relationship between the components of marketing intelligence and new product development policies. The importance of research is determined by the importance of obtaining important and necessary information to make the appropriate decision on the development of the new product an
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The nuclear structure of 40Ar, 112Cd, 133Cs, 151Eu, 154Sm, and 226Ra target nuclei used in nuclear battery technology was investigated. These nuclei are widely used for the radioisotope thermo-electric generator space studies and for betavoltaic battery microelectronic systems. For this purpose, some nuclear static properties were calculated. In particular, the single particle radial nuclear density distribution, the corresponding root mean square radii, neutron skin thicknesses, and binding energies were calculated within the framework of Hartree-Fock approximation with Skyrme interaction. The bremsstrahlung spectra produced by the absorption of beta particles throu
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يعد علم التدريب الرياضي الحديث عملية تربوية علمية مبنية على اسس صحيحة هدفها وصول اللاعبين الى التكامل في الاداء الفني وهذا يتم عن طريق التأثير المنظم والدقيق بواسطة استعمال التمارين البدنية التي تحدث تغيرات خاصة في عمل اعضاء واجهزة جسم الرياضي والتي بدورها تؤدي الى رفع كفاءة الاعضاء والاجهزة لتحقيق الانجازات الرياضية العالية ولقد استعملت الباحثتان اسلوب حديث من اساليب التدريب الرياضي من اجل تطوير تحم
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Background: Sorafenib is an oral multikinase inhibitor which has been given approval by the United States Food and Drug Administration for the treatment of patients diagnosed with hepatocellular carcinoma and advanced renal cell carcinoma . However, measuring quality of life and patient-reported symptoms may provide further information for evaluating and comparing treatment efficacy and toxicity profiles during cancer treatment. Despite the critical importance of patients' quality of life while receiving anticancer treatment, neither Iraqi patients undergoing anti-cancer medications in general nor those receiving Sorafenib in particular had any published data evaluating this important parameter.
Objectiv
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Abstract
financial market occupy very important place in the economic activity all over the world countris, and its importance increased with considerable technological progress in the world of transportation ,communications and information where its impact have spread over the whole world, which led to link the international economy in a kind of international relations so that the open policy became the prevailing trend in national and regional economies within the framework of the new world order.
the international economy has faced the financial crisis, global, that hit all world economies although the United States is the center of the crisis and the starting spark for it w
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Social networking sites have become very popular since the beginning of the current decade and have become linked to our daily life. We follow the news, Analyses and opinions on the one issue in a way that attracts millions of users and the number grows every secon On Twitter, one of the most important social networking sites, all social groups rushed from the president to the last citizen to open accounts when they found themselves forced to do so . During the recent Gulf crisis, Twitter was buzzing with Twitter, which achieved the largest circulation globally. Instead of serving the issue and directing it to serve the Arab interest, most of the publications were on th |
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Objective: This study aimed to investigate the relationship between high blood pressure and
different variables, such as (weight, smoking, amount of salt and water taken daily, and number
of hours of natural sleep per person) for young people.
Methodology: The study was conducted on students at the student community of the Technical
Institute in Baquba and the University of Diyala during the period from September 2015
until June 2016. The patients ranged in age from 18-24 years. All data were collected through
a questionnaire that included the main reasons and periodic follow-up of the disease.
Results: The total number of samples was 450.The results showed that 33% of all samples
have high blood pressure. The rel
The research aims to highlight on the behavioural approach in accounting, and clarify the behavioural implications of the main activities of accounting, and clarify the concept of information inductance within the framework of the behavioural approach and its impact on preparing financial statements. And that the impact of financial information on the behaviour of investment decision-makers, and to achieve the goals of the research, the researcher prepared a questionnaire according to Likert five-step scale, and he took into consideration in preparing it in line with the characteristics of the study community, and that the target community for this questionnaire is the investors in the Iraq Stock Exchange. The researcher reached
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The sequence in the upper part of the Balambo Formation is composed mainly of limestone alternating with marly limestones and dark grey shale in the Bosheen section (eastern Sulaymaniyah, northeastern Iraq) and has been studied in terms of its rare earth element (REE) content. The REEs are very low compared to modern marine sediments. They are depletion in LREEs, and enrichment in HREEs and (La/Yb)N in the studied rocks, indicating that these sediments retained the REEs pattern of marine waters. The negative Ce anomaly reflects direct sedimentation from marine waters under anoxic conditions with the contribution of terrigenous clays. The positive correlation of ∑REEs with Al, Ti, and Y, and the negative correlation of ∑REE
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