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.
Anew Solar concentrator have been designed in this paper, this concentrators Were based on the total internal reflection in a prism, the prism angles has been calculated by depending on the solar incident ray angle in baghdad for a year. The optical design consist ofa triangular presume, Where the solar cells on one side of the prism Wh?le the prism head towered the south. The results show that there is an increasing in the solar ray concentrators and the cell area is reduced.
Abstract Objective (s): To identify the prevalence of obesity and overweight in infants and children less than 2 years of age and its relationship with type of feeding in a sample of children attending Al- Kadhymia primary health care center. Methodology: This study was a descriptive survey carried out in, the primary health care centre of Al-Kadhymia town in Baghdad during the period from 5th of July 2009-1st of May 2010. Sample was chosen by non probability convenience sampling and it included 744 infant and children. Data were gathered by a combination of a structured questionnaire and measurements o
Background: Although the new treatment methods developed in recent years are aiming to minimize the need for cooperation of the patients; however, the latter still important factor the treatment. The aim of the study was to evaluate the cooperation level of Class III maloc-clusion patients with orthodontic treatment. Materials and methods: This study followed a cross-sectional style; the targeted population was patients with Class III malocclusion who were treated with three different types of orthopaedic appliances. Four questionnaires were delivered to the patient, patient’s parents, and orthodontists. Statistical analyses of the study were performed with SPSS 20.0 software. Descriptive analyses were presented using fre-quency, percenta
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The history of the arts is closely connected with the history of humankind, since it is impossible to separate our scientific and artistic advances’. Therefore, the current research focuses on the close bond between art and other disciplines. The connection of the arts to the sciences is unequivocal and undisputed; the contributions of artists to the various scientific domains are clear. If one scrutinises the ability of artists to participate in building societies, one will find that the arts have penetrated deeply into a range of products and inventions, starting with the pencil and ending with the missile. The artist’s contributions play a part in the minutest of details across all fields of industry: production, craftsmanship, me
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Five levels of Zn-EDTA fertilizer and foliar application of boron were used to study the local rice response through studying of some vegetative and reproductive growth characters, by conducting two field experiments at Kanipanka Agricultural Research Station during the summer season of 2004 by using RCBD with three replications. Significant differences were found in studied characters, there were increase in the number of days from seeding to 50% flowering (94.330-96.233) days, from 50% flowering to physiological maturity (37.50-38.28) days, plant height (82.50-91.423) cm and LAI (5.441-7.525). Reproductive characters such as number of grains panicle-1 (74.11-85.88), number of panicles m-2 (321.00-426.083), biological yield (8166.166-11082
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This paper deals with the most important factors leading to child marriage and the importance of the study shed light on the factors leading to the marriage of minors than to underage marriage of repercussions on society and on the individual and household level, and thus its effects on the development of Almrah Battabarha half of society Vsba minors hinders progress Almrah and deprive of her childhood and deprive them of education leading to the spread of illiteracy , in addition to the marriage of minors having psychological risks, health and social girl and the family together.
The objectives of the study focused on identifying the socio and cultural factors leading to the marriage of minors, and highlights the marriage Alqaasratal
The purpose of this article is to improve and minimize noise from the signal by studying wavelet transforms and showing how to use the most effective ones for processing and analysis. As both the Discrete Wavelet Transformation method was used, we will outline some transformation techniques along with the methodology for applying them to remove noise from the signal. Proceeds based on the threshold value and the threshold functions Lifting Transformation, Wavelet Transformation, and Packet Discrete Wavelet Transformation. Using AMSE, A comparison was made between them , and the best was selected. When the aforementioned techniques were applied to actual data that was represented by each of the prices, it became evident that the lift
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