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.
Oil recovery could be impacted by the relation between vertical permeability (Kv) and horizontal permeability (Kh) (Kv/Kh). 4816 plugs that have been getting hold of 18 wells of Mishrif formation in the West Qurna oilfield were used. Kv/Kh data provided some scatter, but the mean is ~1. Kv/Kh =1 was used for the Petrel model before upscaling according to the heterogeneity of each layer.
Kv/Kh values for Mishrif Formation in West Qurna Oilfield are 0.8 for relatively homogeneous, 0.4 for heterogeneous rock, and 0.1 for cap rocks (CRII).
Eclipse TM was used for reservoir simulation. PVT and SCAL data e
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To assess the impact of COVID‐19 on oral hygiene (OH) awareness, attitude towards dental treatment, fear of infection and economic impact in the Middle East.
This survey was performed by online distribution of questionnaires in three countries in the Middle East (Jordan, Iraq and Egypt). The questionnaire consisted of five sections: the first section was aimed at collecting demographic data and the rest sections used to assess OH awareness, attitude towards dental treatment, degree of fear and economic impact of COVID‐19. The answers were either multiple choice, closed‐end (Yes or N
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The current study was designed to evaluate the anti-inflammatory effect of GKB in the rat model of granulomatous inflammation. Thirty rats were distributed into five groups: The first group served as negative control group that received distilled water (DW) only without inducting inflammation, positive control group; treated with DW with the induction of inflammation and they were assigned to cotton pellet-induced granuloma, ginkgo biloba (GKB) treated group (200mg/kg/day), dexamethasone-treated group (1mg/kg), and Prednisolone treated group (5mg/kg). All the treatments were given orally for seven consecutive days. On day eight, the rats were anesthetized and the pellets together with granulation tissue were carefully removed
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Lasmiditan (LAS) is a recently developed antimigraine drug and was approved in October, 2019 for the treatment of acute migraines; however, it suffers from low oral bioavailability, which is around 40%.
This study aimed to improve the LAS bioavailability via formulation as nanoemulsionbased in situ gel (NEIG) given intranasally and then compare the traditional aqueous-LASsuspension (AQS) with the two successful intranasal prepared formulations (NEIG 2 and NEIG 5) in order to determine its relative bioavailability (F-relative) via using rabbits.
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Multiple eliminations (de-multiple) are one of seismic processing steps to remove their effects and delineate the correct primary refractors. Using normal move out to flatten primaries is the way to eliminate multiples through transforming these data to frequency-wavenumber domain. The flatten primaries are aligned with zero axis of the frequency-wavenumber domain and any other reflection types (multiples and random noise) are distributed elsewhere. Dip-filter is applied to pass the aligned data and reject others will separate primaries from multiple after transforming the data back from frequency-wavenumber domain to time-distance domain. For that, a suggested name for this technique as normal move out- frequency-wavenumber domain
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This study deals with the elimination of methyl orange (MO) from an aqueous solution by utilizing the 3D electroFenton process in a batch reactor with an anode of porous graphite and a cathode of copper foam in the presence of granular activated carbon (GAC) as a third pole, besides, employing response surface methodology (RSM) in combination with Box-Behnk Design (BBD) for studying the effects of operational conditions, such as current density (3–8 mA/cm2), electrolysis time (10–20 min), and the amount of GAC (1–3 g) on the removal efficiency beside to their interaction. The model was veiled since the value of R2 was high (>0.98) and the current density had the greatest influence on the response. The best removal efficiency (MO Re%)
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Diabetes mellitus is a metabolic disorder categorized hyperglycemia resulting from defects in insulin secretion, insulin action or both. Protein tyrosine kinase (PTK) is an enzyme that catalyzes the transfer of phosphate groups from ATP to the tyrosine residues of many important proteins resulting in proteins phosphorylation. The aim of current study was to evaluate serum levels of protein tyrosine kinase enzyme and thyroid hormone (T3, T4and TSH) and to find the correlation between them in type 2 diabetes mellitus and diabetic nephropathy Iraqi patients. Methods: This study was conducted at The National Diabetes Center, Al-Mustansiriya University, Baghdad, Iraq and included 150 patients divided into three groups the first group included 50
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Synthesis, characterization and pharmaceutical studies of schiff base from 2-pyrrolidinone derivative and imidazole-2-carboxaldehyde and corresponding complexes with Metal (||)
Abstract
The prevention of bankruptcy not only prolongs the economic life of the company and increases its financial performance, but also helps to improve the general economic well-being of the country. Therefore, forecasting the financial shortfall can affect various factors and affect different aspects of the company, including dividends. In this regard, this study examines the prediction of the financial deficit of companies that use the logistic regression method and its impact on the earnings per share of companies listed on the Iraqi Stock Exchange. The time period of the research is from 2015 to 2020, where 33 companies that were accepted in the Iraqi Stock Exchange were selected as a sample, and the res
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