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.
In the cuurent article, the photophysical properties of 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione were investigated. The visible absorption bands at 527, 558 and 362 nm in propylene carbonate and the compound was found to be fluorescent in solution and in the plastic film with emission wavelengths between 550- 750 nm. The Stokes Shift of P.C., acetonitrile, diethyl ether, Tetrahydrofuran THF, cyclohexane, dibutyl ether, and dichloromethane DCM are 734, 836, 668, 601, 601, 719, and 804 cm-1 in respectively. The Stokes Shift Δ was less in THF and cyclohexane, than the solvents, which indicates that the energy loss is less between the excitation and fluorescence states. The
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Awsaj (Lycium barbarum) is a plant belong to family Solanaceae serves as a good source of bioactive compounds like phytosterols which have many important biological activity. Literature survey available so far revealed that there was no studies about Iraqi wild Awsaj phytosterols especially B-sitosterol, there for the objective of this study was to examine the efficiency of ultrasound assisted extraction (probe and bath) as compared to the conventional (Soxhlet) extraction method for extraction of phytosterols especially B-sitosterol from fruits, leaves, stems and roots of Iraqi wild Awsaj plant. This goal was achieved by comparing the extraction mass yield, also by a quick and easy approach for identification and quantification of bioac
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The effect of thickness variation on some physical properties of hematite α-Fe2O3 thin films was investigated. An Fe2O3 bulk in the form of pellet was prepared by cold pressing of Fe2O3 powder with subsequent sintering at 800 . Thin films with various thicknesses were obtained on glass substrates by pulsed laser deposition technique. The films properties were characterized by XRD, and FT-IR. The deposited iron oxide thin films showed a single hematite phase with polycrystalline rhombohedral crystal structure .The thickness of films were estimated by using spectrometer to be (185-232) nm. Using Debye Scherrerś formula, the average grain size for the samples was found to be (18-32) nm. Atomic force microscopy indicated that the films had
... Show MoreEight different Dichloro(bis{2-[1-(4-R-phenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})iron(II) compounds, 2–9, have been synthesised and characterised, where group R=CH3 (L2), OCH3 (L3), COOH (L4), F (L5), Cl (L6), CN (L7), H (L8) and CF3 (L9). The single crystal X-ray structure was determined for the L3 which was complemented with Density Functional Theory calculations for all complexes. The structure exhibits a distorted octahedral geometry, with the two triazole ligands coordinated to the iron centre positioned in the equatorial plane and the two chloro atoms in the axial positions. The values of the FeII/III redox couple, observed at ca. −0.3 V versus Fc/ Fc+ for complexes 2–9, varied over a very small potential range of 0.05 V.
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El horóscopo que es una predicción deducida de la posición de los astros del sistema solar y de los signos de Zodiaco, intenta no sólo predecir el futuro, sino también influir en el comportamiento del lector, orientándolo para que actúe adecuadamente y la invitación a actuar ante ese futuro que se aconseja mediante imperativos, perífrasis y otros recursos lingüísticos. Los horóscopos se caracterizan por su gran popularidad que existen en periódico o revista en columnas enteras dedicadas al tema, en donde se detallan la influencia que tendrá el día o el mes de cada uno de los signos correspondientes al zodíaco, siempre teniendo en cuenta la posici
... Show MoreThe purpose of the current work was to evaluate the effect of Radiation of Gamma on the superconducting characteristics of the compound PbBr2Ca1.9Sb0.1Cu3O8+δ utilizing a 137Cs source at doses of 10, 15, and 20MRad. Solid state reaction technology was used to prepare the samples. Before and after irradiation, X-ray diffraction (XRD) and superconductor properties were examined. Results indicated that the tetragonal structure of our chemical corresponds to the Pb-1223 phase with an increase in the ratio c/a as a result of gamma irradiation. (Tc (onset) ) and on set temperature Tc (offset)) were also dropping from 113 to the 85.6 K and 129.5 to 97 K, respectively, for a transition temperatu
The study aims to identify the effectiveness of a structural theory-based training program in enhancing the teaching practices of Arabic language teachers teaching grade ten in South Al Batinah in Sultanate of Oman. The study used the quasi-experimental design, and the sample consisted of 40 male and female teachers. To achieve the objectives of the study, a training program, an observation form and a measurement tool of teachers’ tendencies towards a structural teaching were made. The program was implemented with an experimental group of 20 female and male teachers in the first semester of the academic year 2018/2019. The study has found that there is a statistically significant difference between the average grades before and after i
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Background: Hypothyroidism is a decrease in the production of the thyroid hormones and leads to gland dysfunction. Ashwagandha extract was used as an ayurvedic treatment and supposed to be as antihypothyroidism agent.
Objectives: to investigate the impact of ashwagandha (Ash) extract on propylthiouracil (PTU)-induced hypothyroidism in rats.
Subjects and Methods: The rats were divided into three groups, control group, PTU (hypothyroid) group (6mg/kg/day by oral route), PTU (6mg/kg/day by oral route) +Ash (50mg/kg/day by oral route) treated group. All treatment continued for
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