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 phenomenon of child labor, any activity performed by a child and represents a contribution to the production, this phenomenon had been rife in Iraqi society, after that the proportion of child labor for the age group (6-14 years) amounting to 3% in 2006, became for the same age group of 8% in 2008*.
It is recognized that each phenomenon reasons, the phenomenon which our atten
... Show MoreExperimental research was carried out to investigate the performance of CFRP wrapping jackets used for retrofitting twelve square reinforced concrete (CR) column specimens damaged by exposure to fire flame, at different temperatures of 300, 500 and 700ºC, except for two specimens that were not burned. The specimens were then loaded axially till failure after gradual or sudden cooling. The specimens were divided into two groups containing two main reinforcement ratios, ρ= 0.0314 and ρ= 0.0542. This was followed by the retrofitting procedure that included wrapping all the specimens with two layers of CFRP fabric sheets. The test results of the retrofitted specimens showed that the fire damaged RC
... Show MoreThe research aims to determine the role of the training strategy with its dimensions of (strategic analysis, formulation of training strategy, implementation of training strategy, evaluation) in the pioneering performance of the organization with its dimensions of (pre-planning , renewal and modernization, efficiency, effectiveness). Important and modern in pioneering performance and training strategy, and in recognition of the importance of the subject and the expected results of the surveyed banks, an analysis was made of the data obtained through field visits in addition to the questionnaire and interviews ,and the most prominent results that were reached were taking the research sample into consideration all the requirements of the trai
... Show MoreThere are many aims of this book: The first aim is to develop a model equation that describes the spread of contamination through soils which can be used to determine the rate of environmental contamination by estimate the concentration of heavy metals (HMs) in soil. The developed model equation can be considered as a good representation for a problem of environmental contamination. The second aim of this work is to design two feed forward neural networks (FFNN) as an alternative accurate technique to determine the rate of environmental contamination which can be used to solve the model equation. The first network is to simulate the soil parameters which can be used as input data in the second suggested network, while the second network sim
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The 2011 Iraqi Measles Control Campaign had as its aim to improve immunization coverage among young adults' 17-24years and, in the longer term, prevention of measles epidemics. The aim of the study is estimation measles vaccination and revaccination efficacy by evaluate the seroprevalence of antibody and response to reimmunization in young adults. A previously vaccinated 189 young adult medical students were tested for measles specific IgG &IgM pre and post catch-up revaccination by using commercially available ELISA. To assess the seroprevalence of antibody response pre measles reimmunization in previously vaccinated young adults; 45 were found to be seronegative. To differentiate between primary and secondary vaccine failure, anti- mea
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A theoretical study was done in this work for Fatigue. Fatigue Crack Growth (FCG) and stress factor intensity range for Ti2 SiC 3 . It also includes Generalized Paris Equation and the Fulfillment of his equation which promise that there is a relation between parameters C and n. Simple Paris Equation was used through which we concluded the practical values of C and n and compared them with the theoretical values which have been concluded by Generalized Paris Equation. The value of da/dN and ∆K for every material and sample were concluded and compared with the data which was used in the computer p
... Show MoreA field experiment was conducted on the form of the Dept. of Field Crop Sci. / College of Agriculture / University of Baghdad in spring and fall seasons of 2009 and 2010 . Ten inbreds of maize were planted and crossed to each other to produce single crosses . In the second season, single crosses were planted along with thin parent to produce three – way and double crosses . In the third seasons panet and crosses were planted . Crosses were selfed to produce F2 seeds and increase seeds of inbreds . In the fourth season, all grin types were planted , and their agronomic traits were evaluated . Values of P of inbreds , F1 and F2 were calculated for agronomic traits . The new formula to predict inbreeding depression ( ID ) F2 plant without gr
... Show MoreFutsal and blind football are group games of a competitive nature due to their excitement, excitement, fun, and aesthetic goals with charming artistic touches. This explains the public's passion for these two games, whether healthy people or blind people play them, to expand their vision and knowledge. About these two games, a historical approach is presented about their origins, development, and how they became globally recognized competitive sports with unified rules and world championships at various levels. Studying the origin and global spread of both futsal and blind football and identifying the most prominent developments in the rules and tools for futsal and blind football. The most important findings were that both futsal and footb
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