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; Neonatal period is a very vulnerable period of life due to many problems, In spite of advances in perinatal and neonatal care still, the mortality rate of neonate high especially in developing country The World Health Organization estimates that globally four million neonatal deaths per year, Developing countries account for around 99% of the neonatal mortality in the world, In Iraq. Neonatal mortality rate about 19 per 1000 live births which represent 56% of child death below 5 years age in 2012. .
Objectives The aims of the study were to determine the institutional new-born case fatality rate and the cause of admission and death in the neonatal care unit.
Method; Across-section study was carried out of the Neonatal Ca
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The search included a comparison between two etchands for etch CR-39 nuclear track detector, by the calculation of bulk etch rate (Vb) which is one of the track etching parameters, by two measuring methods (thichness and change mass). The first type, is the solution prepared from solving NaOH in Ethanol (NaOH/Ethanol) by varied normalities under temperature(55˚C)and etching time (30 min) then comparated with the second type the solution prepared from solving NaOH in water (NaOH/Water) by varied normalities with (70˚C) and etching time (60 min) . All detectors were irradiated with (5.48 Mev) α-Particles from an 241Am source in during (10 min). The results that Vb would increase with the increase of
... Show MoreTira is a custom known to the Arabs since the pre-Islamic era. in the occurrence of good or evil. And from the pessimism: that the Arabs in the pre-Islamic era depended on birds, so if one of them went out for a matter, If he sees a bird flying to the right, he will believe in him and go on his journey and his need. The research aims to introduce Imam Al-Manawi and explain his saying in Al-Tira through his book Fayd Al-Qadeer.
Current search aims to identify the creative thinking of the kindergarten teachers and
solving professional problems among kindergarten teachers skills, and whether the level of
creative thinking in solving professional problems, according on marital status years of
service academic achievement of teachers as well as to identify the correlation between the
two variables the current sample consisted of (300) teachers to achieve the objectives of the
stndy , the researcher used two measures, one to measure creative thinking and the other to
measure the solution to the problems of professional kindergarten teachers skills. It has been
shown. validity and reliability of the two measures. The present stndy aims to identif
The study aims to reach a common point that achieves a balance between two interests, which are generally in conflict with the public interest and the interest of the individual owner of private property, by extrapolating the provisions of the constitutional judiciary that include the protection of private property, and this protection extends to every right of financial value and is not limited to a specific type, but It included everything that can be estimated with money, as ownership is no longer an advantage for the owner, but rather has become a right for him and a social function. The tax is imposed on what is derived from it, but if there is a need to prejudice it, the conditions, limits and restrictions expressly stipulated in the
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The taxonomy of Ficus L., 1753 species is confusing because of the intense morphological variability and the ambiguity of the taxa. This study handled 36 macro-morphological characteristics to clarify the taxonomic identity of the taxa. The study revealed that Ficus is represented in the Egyptian gardens with forty-one taxa; 33 species, 4 subspecies and 4 varieties, and classified into five subgenera: Ficus Corner, 1960; Terega Raf., 1838; Sycomorus Raf., 1838; Synoecia (Miq.) Miq., 1867, and Spherosuke Raf.,1838; out of them seven were misidentified. Amongst, four new Ficus taxa were recently introduced to Egypt namely: F. lingua subsp. lingua Warb. ex De Wild. & T. Durand, 1901; F. pumila L., 1753; F. rumphii Blume, 1825, and F. su
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This research seeks to clarify the regulatory and educational role of the regulatory and educational institutions in reducing the phenomenon of financial and administrative corruption as a dangerous phenomenon of the communities, as it touched search kinds of financial and administrative corruption and the causes and effects, as well as to the role of educational institutions in reducing this phenomenon, and finally between experiments some SAIs and accounting Arab and foreign countries on how to reduce the phenomenon of financial and administrative corruption.The research aims to several targets which shed light on the role of educational and supervisory institutions in reducing corruption, a statement origins and evolution of and justi
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The mutagenic effect of some crucifers widely consumed Lepiduim sativum (Garden cress) and Arugula (Eruca sativa) was studied in comparison to carrot (Daucus carota), using bacterial mutagenic system composed of three bacterial isolates; (Bacillus spp)G3 (Arthrobacter spp)G12, and (Brevibacterium spp)G27 ,. Treatment of isolates with plant extracts led to reduction in survival fraction (Sx)at different levels except that Aurgula extract did not show any inhibitory effect in isolates G12 and G27. Crucifers extracts induced streptomycin resistant mutants in G12 at higher level than G3 , but not in G27. No resistance to rifimpacin was detected in all isolates.