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: Dentin removed during root canal system instrumentation for creating adequate geometry for the canal and cleaning the canal. A new instrument had been marketed with the aim of optimum shaping of all parts of the canal system, however, no information present about the amount of dentin removal compared to conventional rotary system. This study investigated the amount of dentin removal when the canal instrumented by SAF compared with ProTaper by using high resolution computed tomography (micro CT). Materials and Methods: Twenty extracted single canalled teeth were utilized for this study; and randomly divided into 2 groups. In the first group, the root canals were prepared by using protaper rotary system till F2 and the root canal
... Show MoreThe combustion and pyrolysis processes of sewage sludge were studied in the current report. Two kinds of sewage sludge(SS) were used, SS the sewage sludge was not treated, while SS-U90KHz the ultrasonic bath pre-treated sewage sludge with a frequency of 90KHz was not treated. Wastewater treatment plants are the origins of waste sludge. Analyses were performed roughly and finally. Thermogravimetric research analyzed the thermal behaviour of the analysed sewage bucket (TGA). The samples were heated at a constant rate of 25 to 800 Celsius by air (combustion) and nitrogen flow (pyrolysis). For sludges which have been investigated. In the TG/DTG curves, comparable thermal profiles were available. All of the TG/curves DTG’s were divided into th
... Show MoreThis paper is devoted to investigate the effect of internal curing technique on the properties of self-compacting concrete. In this study, self-compacting concrete is produced by using limestone powder as partial replacement by weight of cement with percentage of (5%), sand is partially replaced by volume with saturated fine lightweight aggregate which is thermostone aggregate as internal curing material in three percentages of (5%, 10%, 15%) for self-compacting concrete, and the use of two external curing conditions which are water and air. The experimental work was divided into three parts: in the first part, the workability tests of fresh self-compacting concrete were conducted. The second part included conducting compressive str
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The spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical molecular orbital of MNDO-method (modified neglected of differential overlap) of parameterization PM3 involving quantum mechanical semi-empirical Hamiltonian. The relevant molecular parameters like interatomic distance, bond angle, dihedral angle and net charge were also calculated.
Thin films of Mn2O3 doped with Cu have been fabricated using the simplest and cheapest chemical spray pyrolysis technique onto a glass substrate heated up to 250 oC. Transmittance and absorptance spectra were studied in the wavelength range (300 -1100) nm. The average transmittance at low energy was about 60% and decrease with Cu doping, Optical constants like refractive index, extinction coefficient and dielectric constants (εr), (εi) are calculated and correlated with doping process.
Blood samples were collected from (31) pregnant women infected with cytomegalovirus , also (15) blood samples were collected from congenitally infected infants, and (20),(15),(15) blood samples were collected from pregnant women ,non pregnant and infants, respectively, all of them were as control groups. CMV infection identified by using ELISA assay to detect specific CMV IgM & IgG in sera. The results of lymphocyte transformation showed a significant decrease when phytoheamagglutinin (PHA) used as stimulator, lymphocytes response in infected pregnant women was lower than that of non infected pregnant women as well as non pregnant women. Result also showed a significant decrease in the ability of lymphocyte division in healthy pregnant w
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The In this experimental study, natural stone powder was utilized to improve a cohesive soil’s compaction and strength properties. According to the significant availability of limestone in the globe, it has been chosen for the purpose of the study, in addition to considering the existing rock industry massive waste. Stone powder was used in percentages of 4, 8, 12, 16% replaced from the soil weight in dry state. Some of cohesive soil’s consistency, shear, and compaction properties were depicted after improvement. The outcomes yielded in significant amendments in the experimented geotechnical properties after stone powder addition considering 60 days curing period. Cohesion and friction angle were notably increased by
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