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.
Most of the studies conducted in the past decades focused on the effect of interest rates and exchange rates on domestic investment under the assumption that the independent variables have the same effect on the dependent variable, but there were limited studies that investigated the unequal effects of changes in interest rates and exchange rates, both positive and negative, on domestic investment. This study used a nonlinear autoregressive distributed lag (NARDL) model to assess the unequal effects of the real interest rate and real exchange rate variables on domestic investment in Egypt for the period 1976 - 2020. The results revealed that positive and negative shocks for both exchange rates have unequal effects on
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This study aims to measure and analyze the direct and indirect effects of the financial variables, namely (public spending, public revenues, internal debt, and external debt), on the non-oil productive sectors with and without bank credit as an intermediate variable, using quarterly data for the period (2004Q1–2021Q4), converted using Eviews 12. To measure the objective of the study, the path analysis method was used using IBM SPSS-AMOS. The study concluded that the direct and indirect effects of financial variables have a weak role in directing bank credit towards the productive sectors in Iraq, which amounted to (0.18), as a result of market risks or unstable expectations in the economy. In addition to the weak credit ratings of borr
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Two quantitative, environment-friendly and easily monitored assays for Ni (II) and Co (III) ions analysis in different lipstick samples collected from 500-Iraqi dinars stores located in Baghdad were introduced. The study was based on the reaction of nickel (II) ions with dimethylglyoxime (DMG) reagent and the reaction of cobalt (III) ions with 1-nitroso-2-naphthol (NN) reagent to produce colored products. The color change was measured by spectrophotometric method at 565 nm and 430 nm for Ni and Co, respectively, with linear calibration graphs in the concentration range 0.25-100 mg L-1 (Ni) and 0.5-100 mg L-1 (Co) and LOD and LOQ of 0.11 mg L-1 and 0.36 mg L-1 (Ni), and 0.15 mg L-1 an
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The biosorption of lead (II) and chromium (III) onto dead anaerobic biomass (DAB) in single and binary systems has been studied using fixed bed adsorber. A general rate multi- component model (GRM) has been utilized to predict the fixed bed breakthrough curves for single and dual- component system. This model considers both external and internal mass transfer resistances as well as axial dispersion with non-liner multi-component isotherm (Langmuir model). The effects of important parameters, such as flow rate, initial concentration and bed height on the behavior of breakthrough curves have been studied. The equilibrium isotherm model parameters such as maximum uptake capacities for lead (II) and chromium (III) were found to be 35.12 and
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The research aimed to achieve many objectives represented in two variables, which are the impacted factors and the aggregate planning alternatives of workforce in Educational Al- yarmouk Hospital , This research started from a problem focused on finding solutions to the demand’s fluctuation or the energy limitation while the study importance is emerged from diagnosis the suitable strategy and adopt the suitable alternatives due to their importance in meeting the demand for the health service submitted by the hospital .This study based on choosing assumptions of connection relationship and the impact among the mentioned variables in the(surgery and internal diseases) departments. The research is dependent on ch
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Mixed ligand metal complexes of CrIII, FeIII,II, NiII and CuII have been synthesized using 5-chlorosalicylic acid (5-CSA) as a primary ligand and L-Valine (L-Val) as secondary ligand. The metal complexes have been characterized by elemental analysis, electrical conductance, magnetic susceptibility measurements and spectral studies. The electrical conductance studies of the complexes indicate their electrolytic nature. Magnetic susceptibility measurements revealed paramagnetic nature of the all complexes. Bonding of the metal ion through –OHand –COOgroups of bidentate to the 5-chlorosalicylic acid and through –NH2 and –COOgroups of bidentate to the L-valine by FT-IR studies . The agar diffusion method has been used to study the antib
... Show MoreThe aim of this study was to identify the effectiveness of using generative learning model in learning kinetic series on rings and horizontal bar in artistic gymnastics for men ,Also, the two groups were better in learning the two series of movements on the rings and horizontal bar . The experimental method was used to design two parallel groups with pretested and posttest .The sample included third graders at the College of Physical Education and Sports Sciences - University of Baghdad ,The third class (d) was chosen to represent the control group that applied the curriculum in the college, with (12) students per group. After conducting the tribal tests, the main experiment was carried out for (8) weeks at the rate of two units per week di
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Type 2 diabetes mellitus (T2DM) became the most prevalent health problem. Almost half of the world's people are ignorant that have diabetes. Menopause occurs as an important alteration in women through which take place the change in sex hormones, distribution in fat،s body, and metabolism, altogether which participate in the metabolism disease such as type 2 diabetes mellitus. Several studies have appeared the association between the TCF7L2 gene and different diseases like type 2 diabetes mellitus (T2DM). This study aimed to detect the relation of the genetic variation polymorphism for the TCF7L2 gene (rs12255372 G/T) in Iraqi women menopausal with T2DM. The outcomes indicated the increased levels of biochemical characteristics including H
... Show MoreIn this study, NAC-capped CdTe/CdS/ZnS core/double shell QDs were synthesized in an aqueous medium to investigate their utility in distinguishing normal DNA from mutated DNA extracted from biological samples. Following the interaction between the synthesized QDs with DNA extracted from leukemia cases (represents damaged DNA) and that of healthy donors (represents undamaged DNA), differential fluorescent emission maxima and intensities were observed. It was found that damaged DNA from leukemic cells DNA-QDs conjugates at 585 nm while intact DNA (from healthy subjects) DNA–QDs conjugates at 574 nm. The obtained results from the optical analyses indicate that the prepared QDs could be utilized as probe for detecting disrupted DNA th
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