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.
The bubbled slab, a type of reinforced concrete (RC) slab with plastic voids, is an innovative design that employs a biaxial distribution of voiding formers within the slab to reduce the slab’s self-weight while preserving a load-carrying capacity that is approximately comparable to that of solid slabs. This paper presents a new approach for figuring out the effective critical shear perimeter of voided slabs using the reduced-volume concept of concrete. This approach aims to reduce the coefficient of variation of the current design standards, namely the ACI 318-19 and Eurocode 2, for assessing the slabs’ resistance to punching shear. Our experimental program investigated the impact of voiding former patterns and the location of
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In this study the adsorption of cefixime on to selected Iraqi clay bentonite. The aim of this study is to search for selective active surface in adsorption of the drug and to act as physical antidotes in treatment of poisoning if the drug is taken in quantities higher than the recommended dosages. Quantitative estimation of the drug adsorption has been done by utilizing the technique of UV spectrophotometry in λmax (273) nm at different conditions of temperature (25, 37, 45) ˚C found the adsorption decrease with increase the temperature. Study of clay weight of bentonite (0.1-1.5) gm found the adsorption increase with increase of clay weight, study effect of pH (1.2, 3, 5, 7) on adsorption of bentonite found the optimum adsorption
... Show MoreA field experiment was conducted at experimental field of Mechanization Agriculture , the
College of Agriculture , Abu – Ghraib , University of Baghdad .To measure transmitted vibration to
seat tractor during operation tillage , mold board plow with New Holland 66-S- 80 tractor as one
machinery unit , Soil was treated at soil constant moisture ( 18 – 20 % ) with two depths of plowing
(15 and 20 cm ) and three speed of tractor 2.0 , 3.5, 6.8 km / h . Three main dimensions in seat
tractor measurement vertical, longitudinal and lateral acceleration. Split plot design under
completes block design with three replicates
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act : A soluble cytoplasmic antigen (Brucellin) was prepared from Brucella melitensis Rev1 and used to diagnose brucellosis in experimentally infected mice with virulent strains of Brucella melitensis and Brucella abortus two weeks after infection. The best result was obtained with the third peak of the four peaks. All four peaks were used as antigen for skin test in a group of mice two weeks after vaccinated with S19 vaccine and the best result was obtained with third peak. All four peaks were also used as antigen for skin test in a group of mice previously vaccinated with Listeria monocytogenes live attenuated vaccine. All four fractions of the extracted brucellin antigens exhibited a negative skin test result in Listeria monocytogenes ex
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A field experiment was conducted at experimental field of Mechanization Agriculture , the College of Agriculture , Abu – Ghraib , University of Baghdad .To measure transmitted vibration to seat tractor during operation tillage , mold board plow with New Holland 66-S- 80 tractor as one machinery unit , Soil was treated at soil constant moisture ( 18 – 20 % ) with two depths of plowing (15 and 20 cm ) and three speed of tractor 2.0 , 3.5, 6.8 km / h . Three main dimensions in seat tractor measurement vertical, longitudinal and lateral acceleration. Split plot design under completes block design with three replicates .
Abstract
The current research aims to reveal the extent to which all scoring rubrics data for the electronic work file conform to the partial estimation model according to the number of assumed dimensions. The study sample consisted of (356) female students. The study concluded that the list with the one-dimensional assumption is more appropriate than the multi-dimensional assumption, The current research recommends preparing unified correction rules for the different methods of performance evaluation in the basic courses. It also suggests the importance of conducting studies aimed at examining the appropriateness of different evaluation methods for models of response theory to the
... Show MoreIn this contribution, density functional theory-based calculations have been carried out to assess the electronic, photocatalytic and optical properties of Ce1-xTixO2 system. Ti incorporation leads to a decrease of Ce 4f states and enhancement of Ti 3d states in the bottom of conduction band. Furthermore, it was found that doping ceria with Ti-like transition metals could evidently shift the absorption of pure CeO2 towards higher wavelength range. These findings can provide some new insights for designing CeO2-based photocatalysts with high photocatalytic performance. To the best of our knowledge, this investigation calculates Mullikan’s charge transfer of Ce1-xTixO2 system for the first time. Charge transfer reveals an ionic bond between
... Show MoreKA Sharquie, AA Al-Nuaimy, Annals of Saudi Medicine, 2002 - Cited by 48
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In this work Polyynes was synthesized by pulse laser ablation of graphite target in ethanol solution. UV-Visible Spectrophotometer, Fourier Transform Infrared Spectroscopy (FTIR) and Transmission electron microscopy (TEM) were used to study the optical absorption, chemical bonding, particle size and the morphology. UV absorption peaks coincide with the electronic transitions corresponding to linear hydrogen – capped polyyne (Cn+1H2), the absorption peaks intensity increased when the polyynes were produced at different laser energies and the formation rats of polyynes increased with the increasing of laser pulse number. The FTIR absorption peak at 2368.4 cm-1, 1640.0 cm-1 and 1276.
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