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.
The research dealt with the design of the cost accounting system for the transport service and its Role in improving the efficiency of pricing decisions through the application of the cost system based on ABC activities. The main activities were defined and cost guides were to measure the cost of each service and to determine the cost of each service for the purpose of providing management with appropriate information and pricing decisions The problem of research in the lack of adoption by some public companies in the service sector on the cost accounting system to calculate the cost of service as well as the lack of identification of productive activities and service activities and therefore cannot make the appropriate decision t
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Mammals are under threat worldwide due to deforestation, hunting, and other human activities. In Iraq, a total of 93 species of wild mammals have been recorded including species with global conservation concern. Bamo Mountain is situated within the Zagros Mountains in northern Iraq which is a suitable habitat for wild mammals. Due to scarcity of the field survey efforts and cryptic behavior, monitoring of the wild mammals fauna in Zagros Mountain seems challenging. Therefore, we used a camera trap which seems to be an ideal way to determine species diversity of wild mammals in Bamo Mountain. Moreover, interviews with local villagers were performed. The mammalian diversity of Bamo Mountain is not fully explored but seemed threatened by lo
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Four complexes of Co(II),Ni(II),Cu(II) and Zn(II) with the azo ligand (4-chloro-N-(2-(dimethylamino)ethyl)-5-((2-hydroxy- 4,6-dimethylphenol)diazenyl)-2-methoxybenzamide) L. The structure of ligand and complexes were confirmed on the basis of their analytical and spectral data, these dyes were tested as dyeing in cotton fabric, and also testing in light and cleaner firmness. Also, antimicrobial and antifungal activities of ligand and their complexes were evaluated and the results showed that the ZnL compound showed the higher antibacterial activity with inhibition zone of 13mm against Staphyloco-ccus epidermidis, Steptococcus sp. and Escherichia coli compared with ligand and other metal complexes .In case of ZnL compound the antifungal acti
... Show MoreFour complexes of Co(II),Ni(II),Cu(II) and Zn(II) with the azo ligand (4-chloro-N-(2-(dimethylamino)ethyl)-5-((2-hydroxy-4,6-dimethylphenol)diazenyl)-2-methoxybenzamide) L. The structure of ligand and complexes were confirmed on the basis of their analytical and spectral data, these dyes were tested as dyeing in cotton fabric, and also testing in light and cleaner firmness. Also, antimicrobial and antifungal activities of ligand and their complexes were evaluated and the results showed that the ZnL compound showed the higher antibacterial activity with inhibition zone of 13mm against Staphyloco-ccus epidermidis, Steptococcus sp. and Escherichia coli compared with ligand and other metal complexes .In case of ZnL compound the antifungal activ
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The novel is the revelation of the attitudes of every age. And the writers do not know the winner of their stroke to express these events، The research has been working on a descriptive-analytical approach based on the American Comparative School، Al-Shahez's novel explores the work of the nobly and the film by Hamoun by Dariush Mehrjui By relying on the main characters of these two narratives, they depict a picture of Egypt and Iran From the symbolic lines of these works. In fact, the authors of this research have tried to initiate the introduction and analysis of these two works In fact, the authors of this research have tried to initiate the introduction and analysis of these two works.
The results of the research show that
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Sildenafil, tadalafil, and vardenafil are phosphodiesterase type 5 enzyme (PDE-5) inhibitors used for the treatment of male erectile dysfunction. This present study aims to investigate 55 herbal products indicated for men’s sexual health from the Malaysian market for adulteration of PDE-5 inhibitors and analogues. The screening and identification of 20 PDE-5 inhibitors and analogues in herbal products of various forms (powder, capsules, tablets, and pastels) were conducted using gas chromatography–electron impact-mass spectrometer (GC-EI-MS). The analysis has shown that 19 herbal products were adulterated with PDE-5 inhibitors and analogues. Unique ion fragmentations and the presence of molecular
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چکیدهی بحث
به نظر میآید که عالم هستی ، بر مسألهی « حرکت» استوار دارد ، و روح ، همیشه دنبال دگرگونی و تکامل و برتری میگردد. حرکت ، همهی چیزها در عالم إمکان را در بر میگیرد. حرکت در بنیادهای فکر مولانا جای مهمی دارد .اشعار مولانا مقدار زیادی از پویایی و حرکت برخوردارست، و از آنجایی که فعل ، عنصر تکانبخش جمله ، و کانون دلالت است ، ترجیح دادیم - علاوه بر دیگر عنا
... Show MoreThis study aims to know the role of strategic leadership to achieving competitiveness in industrial establishments by identifying the respondents’ perceptions about the level of availability of dimensions of leadership strategies (creativity and innovation, risk tolerance, available opportunities) in Bashir Al-Siksek & Partners Company for the manufacture of sanitary and plastic ware in Gaza strip
To achieve this, a questionnaire was developed and distributed to a sample of managers, auditors, accountants, and administrative employees in the study sample company. The questionnaire tool was distributed to 60 employees and employees, of which (52) were retrieved, or 86.6%, and (8) were excluded for la
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