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.
Background: Selenium-73 with half- life of 7.15 hour emits β+ in nature and has six stable isotopes which are ( 74Se,76Se,77Se,78Se,80Se and 82Se ). Selenium-73 has many applications in technology and radioselenium compounds of metallic have found various applications in medicine. Objective: To make a comparison between different reactions that produced cross sections of Se-73 radioisotopes. Subjects and methods: The feasibility of the production of Selenium -73 via various nuclear reactions was investigated. Excitation functions of 73Se production by the reactions of 75As (p,3n), 169Tm( d,x), 74Se, natSe, natBr (p,x) , 75As (d,4n), natGe (3He,x), 70Ge (α, n), and 72Ge (α, 3n) and neutron capture were calculated using the avail
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Background: Consideration of mandibular third molar is important from orthodontic perspective due to several factors such as, lower anterior arch crowding, relapse in lower anterior region, interference with uprighting of mandibular first and second molars during anchorage preparation and molar distalization. The aims of this study were to assess of gender differences in the mandibular third molar position and compare and evaluate whether there is any differences in the results provided by CT scan and lateral reconstructed radiograph. Materials and Methods: The sample of present study consisted of 39 patients (18 males and 21 females) with age range 11-15 years. CT images for patients who were attending at Al Suwayra General Hospital/the C
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The measurement of vitamin B1 in pure and pharmaceutical formulations was proposed by using a straightforward and sensitive spectrophotometric approach. Sulfacetamide (SFA) is diazotized, then coupled with vitamin B1 in alkaline media to produce a colored azo dye complex with a stability constant of 5.597 × 105 L/mol. The product is stable, with a maximum absorption wavelength of 489.5 nm, molar absorptivity of 10108 L/mol∙cm, Sandell's sensitivity of 0.0334 μg/cm2, detection limit of 0.0135 μg/mL, and Beer's law being observed over the concentration range of 0.2–20.0 μg/mL. The stability constant and stoichiometry of the produced azo dye were calculated using the continuous variation (Job's) and mole ratio methods. The suggested ap
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The use of blended cement in concrete provides economic, energy savings, and ecological benefits, and also provides. Improvement in the properties of materials incorporating blended cements. The major aim of this investigation is to develop blended cement technology using grinded local rocks . The research includes information on constituent materials, manufacturing processes and performance characteristics of blended cements made with replacement (10 and 20) % of grinded local rocks (limestone, quartzite and porcelinite) from cement.
The main conclusion of this study was that all ty
... Show MoreThe presence of heavy metals in the environment is major concern due to their toxicity. In the present study a strong acid cation exchange resin, Amberlite IR 120 was used for the removal of lead, zinc and copper from simulated wastewater. The optimum conditions were determined in a batch system of concentration 100 mg/L, pH range between 1 and 8, contact time between 5 and 120 minutes, and amount of adsorbent was from 0.05 to 0.45 g/100 ml. A constant stirring speed, 180 rpm, was chosen during all of the experiments. The optimum conditions were found to be pH of 4 for copper and lead and pH 6 for zinc, contact time of 60 min and 0.35 g of adsorbent. Three different temperatures (25, 40 and 60°C) were selected to investigate the effect
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Many faces are exposed to degradation, discoloration, changes in humidity. The primary objective has improved some properties of hybrid nanocomposites materials that used for restoring of the function maxillofacial prosthesis and improving the esthetic. In the present research different lengths chopped and continuous of ultrahigh molecular weight polyethylene (UHMWPE) fiber was added at selected percentage (0.0, 0.2% and 1%) to polymer blend composite (95%SR /5%PMMA: 0.2% Pomegranate Peels Powder (PPP)) for developing the properties of silicone rubber used for the maxillofacial prosthesis applications. Some mechanical and physical properties were done on the all prepared samples. The results showed that all properties have improved when add
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Objective: to evaluate the results of (Modification of Russe method) in treatment of nonunion fracture scaphoid bone by bone graft with external splintage (plaster of paris cast (pop ).
Methods:Prospective study done on 26 patients (24 male, 2 female), age range between 25-42 years (mean age 34 years), fracture site at middle 1/3 with minimal displacements with no carpal bone or radial bone injury, technique of Matte- Russe method (explore the bone through volar approach using bone graft from iliac crest (cortico-cancellous peg plus cancellus bone) with thumb spica for 90 days with period of follow up 12-18 months.
Results: out of 26 patients treated by this method , 23 patients (88.5%) union was achieved radiologically by the end