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.
Chitinase-3-like 1 protein (YKL-40) is a glycoprotein primarily produced in the arthritic joint and plays a crucial role in inflammatory processes. The aim of the study is to establish the role of YKL-40 as a biomarker for rheumatoid arthritis (RA) compared to proinflammatory biomarkers and disease activity. The study included 58 patients and 18 control. Diseases activity score (DAS-28) and clinical disease activity index (CDAI) were measured. Serum level of YKL-40, tumor necrosis factor-α (TNF-α), interleukin-1B (IL-1β), erythrocyte sedimentation (ESR), rheumatoid factor (RF), C-reactive protein (CRP), and anti-citrullinated protein antibody (ACPA) were assessed. The results showed that the median serum YKL-40 level which was 5.42
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Despite scholars’ attention on the typology of modality as a linguistic phenomenon, yet the use of modality across varieties of English is not well visible in communication-based researches that take semantics, pragmatics and discourse issues as the objects for their investigation. The paper generates its data from six M. A. dissertations from Nigerian University and equal number of the M. A. dissertations from Iraqi University to qualitatively and quantitatively investigate the contextual use of modality within the pragmatic perspective. The data analysis reveals that modality such as usuality, potentiality, necessity, probability and obligation in the dissertations encapsulates interpersonal and authorial voice in which the mean
... Show MoreBeing the meeting points of the world different languages and out of a scholarly perspective, comparative literature represents a cultural leap as well as an artistic and intellectual development or a global literary movement of both prose and poetry. Such homogenous literary structure requires a systematic and coherent study of the literary output of the people different cultures and civilizations. It also represents the theoretical approach of the present study that debates a systematic comparison between Ghassan Kanafani’s All That's Left to You and William Faulkner’s. The Sound and the Fury. Within the perspective of the descriptive analysis approach, the present paper discusses th
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This research deals with leverage and its impact on the profitability of Islamic banks in Iraq for the years (2015-2018), the research variables of leverage have been analyzed and measured as an independent variable, profitability as a dependent variable, and the research is based on a main hypothesis: there is a moral relationship of statistical significance. Between leverage and profitability at The Islamic Cooperation Bank for the period (2015-2018). The results of the research showed that there are moral (exorcist) relationships between the ratio of leverage and profitability indicators, as the higher the leverage ratio, the higher the profitability indicators. In addition, The Islamic Cooperation Bank has adopted a conservative poli
... Show MoreThe dynamic thermomechanical properties, sealing ability, and voids formation of an experimental obturation hydroxyapatite-reinforced polyethylene (HA/PE) composite/carrier system were investigated and compared with those of a commercial system [GuttaCore (GC)]. The HA/PE system was specifically designed using a melt-extrusion process. The viscoelastic properties of HA/PE were determined using a dynamic thermomechanical analyser. Human single-rooted teeth were endodontically instrumented and obturated using HA/PE or GC systems, and then sealing ability was assessed using a fluid filtration system. In addition, micro-computed tomography (μCT) was used to quantify apparent voids within the root-canal space. The data were statistically analys
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