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
Objectives: To find out the association between enhancing learning needs and demographic characteristic of (gender, education level and age).
Methods: This study was conducted on purposive sample was selected to obtain representative and accurate data consisting of (90) patients who are in a peroid of recovering from myocardial infarction at Missan Center for Cardiac Diseases and Surgery, (10) patients were excluded for the pilot study, Data were analyzed using descriptive statistical data analysis approach of frequency, percentage, and analysis of variance (ANOVA).
Results: The study finding shows, there was sign
... Show MoreThe precursor [W] [2-(2-(naphthalen-5-yl) diazenyl)-4-amino-3-hydroxynaphthalene-1sulfonic acid] was synthesized from reaction of diazonium salt with 1-amino-2-naphtol-4sulfonic acid. Then the tridentate Schiff base ligand type ONO was synthesized from the reaction of the precursor with salicyaldehyde in 1:1 mole ratio to produce the ligand H2L [2-(2-(naphthalen5-yl) diazenyl)-4-(2-hydroxynaphthalen-3-yl)methyleneamino)-3-hydroxy salicyalene-1-sulfonic acid],the reaction achieved in methanol as a solvent under reflux. Spectroscopic methods IR, U.V, 1H,13C-NMR was used to characterize the ligand. Complexes of [CrIII, CoII, NiII and CdII] ions were also prepared through reaction of ligand with metal salts in 2:1 mole ratio at reflux,
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Since there is no market for bond issuance by companies in the Iraqi market and the difficulty of borrowing, companies must resort to proprietary financing to finance their investments. However, in the framework of the literature of financial management, the type of financing used by the company sends signals to investors and therefore reflected on the market value. Therefore, the problem of the study revolves around the variables of the study (Equity financing within the framework the signal theory, price of common stock in the Iraqi market).
The study aims to verify the impact of the capital increase through the issuance of new stock on the price of
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Based economic units to technology to add innovations that lead to contribute to customer satisfaction, under intense competition and rapid development in customer taste, the economic units tend to apply the concepts that contribute to customer satisfaction led by the introduction of artificial intelligence techniques. In the production prominent role in the contributing and responding to the rapid changes in customer tastes, and consequent impact this in achieving customer satisfaction. Search gained importance of relying on artificial intelligence techniques to achieve customer satisfaction through speed of response to changes in the tastes of customers and thus be able to increase its market share، and sales growth، and to achieve a
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The bilateral sagittal split osteotomy (BSSO) is the most popular orthognathic procedure performed by maxillofacial surgeons to treat skeletal class II and class III and to correct mandibular asymmetries. The study aimed to evaluate the lingual splitting patterns and lateral bone cut end (LBCE) in bilateral sagittal split osteotomy (BSSO) and their relation with the ramal thickness and the presence of impacted third molars using cone beam computed tomography (CBCT). This prospective observational study included patients with mandibular prognathism who were treated with BSSO with or without Le Fort I osteotomy. Cone beam computed tomography was used to measure the ramal thickness preoperatively and to evaluate the LBCE, and the lingu
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Poly [N-(1, 3-thiazo-2yl)]maleamic acid synthesized from corresponding monomer N-(1, 3-thiazo-2yl)maleamic acid (NTM) by using the process of electrochemical polymerization in aqueous solution at room temperature. The structure of the polymeric layer generated on the surface of (Low Carbon Steel (L.C.S)) (working electrode) was investigated by Fourier Transmission Infrared [FT-IR] and a scanning electron microscope [SEM]. The anticorrosion ability of a polymeric layer on low carbon steel (L.C.S) was investigated using a method of electrochemical polarization at temperatures ranging from (293 to 323) K, in a 3.50 percent NaCl solution. The activation parameters, both kinetic and thermodynamic for the L.C.S corrosion process were
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The Paleocene benthic foraminiferal zonation of the Umm Er Rhadhuma Formation from the borehole (K.H 12/7), South Anah City (Western Iraq), has been re-studied and re-analyzed precisely based on the large benthic foraminifera (LBF). They are represented by two biozone Rotorbinella hensoni Partial Range Zone, recorded from the Lower and middle parts of the Umm Er Rhadhuma Formation and Lockhartia praehaimei Partial Range Zone determined Uppermost of this unit, and dated to be the Selandian – Thanetian stage. Almost all the biogenic (micro and macro) and non-biogenic constituents, including large benthic foraminifera, Algae, Echinoderm, Bryozoans, Oyster, Gastropod fragments, and peloids, in addition to lithofacies types, indicate t
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Background: Neonatal hyperbilirubinemia is a common disease in neonates especially in early days of birth that requires a good and successful treatment for reducing the severity and its complications that can produce important and irreversible effects.
Objectives: To evaluate the effectiveness of conventional phototherapy, intensive phototherapy and exchange transfusion on outcomes of neonatal jaundice at Fatima Al-Zahra Hospital for maternity and child care in Baghdad.
Patients & Methods: A retrospective study was carried out using medical records of neonates with diagnosis of unconjugated jaundice, admitted in the septic neonatal care unit of Fatima Al-Zahra hospital over 6 months period b
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Abstract
That Iraq's dependence on the revenues of the oil product in financing its development programs and growth rates , Making the economy affected by external forces represented by fluctuations in crude oil prices in the global market, Which is directly reflected on the performance and efficiency of the Iraqi economy.
The study adopted its objectives to analyze the time series for the period (1988 - 2015) through the use of standard and statistical methods, Four standard models were estimated to reach those targets, Where the results of the stability test showed instability of most variables at their original level, But to achieve stability when taking the first differences, While the result
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