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: tooth debonding was one of the major reasons for denture repair. With the use of recently introduced thermoplastic denture base materials the problem of tooth debonding increased due to the nature of the bond between these materials and the acrylic teeth. This study was aimed to assess the bond of the acrylic teeth to conventional heat cure acrylic resin and to thermoplastic resin denture base material and methods to enhance it. Materials and methods: acrylic resin teeth were bonded to heat cure acrylic resin with and without wetting the ridge laps of the teeth with monomer and acrylic teeth with prefabricated retentive holes, unmodified and modified, in their ridge laps were processed with Valplast thermoplastic resin denture b
... Show MoreThe search is an application for one of the problems of mathematics in the computer; as providing construction and design of a major program to calculate the inverse permutations of the symmetric group Sn , where 1 ≤ n ≤ 13; using some of the methods used in the Number Theory by computer . Also the research includes design flow chart for the main program and design flow chart for the program inverse permutations and we give some illustrative examples for different symmetric groups and their inverse permutations.
The present search aims to develop a test for selective attention, cognitive load and thinking mistakes and measuring these concepts among Baghdad university students. To make a comparison between the selective attention, cognitive load, and the mistakes of thinking among students in term of gender. To identify the relationship among the selective attention, cognitive load and the mistakes of thinking of university students. To achieve these purposes, the searcher has developed a test for selective attention, cognitive load, and the mistakes of thinking. Then, these tools were applied to a sample of (200) university students were selected from (21) college. The researcher used t-test of one sample, t-test of two independent
... Show MoreThe role of teacher of kindergarten plays an important role in the educational institution for kindergarten role in the educational institution for kindergarten and the failure of its role in the development of the mental processes of children kindergarten means failing in this institution .and hence the importance and effectiveness of the role of the student applied section kindergarten application period it is there fore necessary to be aware of the importance of learning. in preschool and good professional setting and enjoy a significant level of psychological and social systems and mental qualities and study is the urgent need to find generations hare systematic thinker's mind so stay away from memorization and trad
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One of the serious problems in any wireless communication system using multi carrier modulation technique like Orthogonal Frequency Division Multiplexing (OFDM) is its Peak to Average Power Ratio (PAPR).It limits the transmission power due to the limitation of dynamic range of Analog to Digital Converter and Digital to Analog Converter (ADC/DAC) and power amplifiers at the transmitter, which in turn sets the limit over maximum achievable rate.
This issue is especially important for mobile terminals to sustain longer battery life time. Therefore reducing PAPR can be regarded as an important issue to realize efficient and affordable mobile communication services.
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The duration of sunshine is one of the important indicators and one of the variables for measuring the amount of solar radiation collected in a particular area. Duration of solar brightness has been used to study atmospheric energy balance, sustainable development, ecosystem evolution and climate change. Predicting the average values of sunshine duration (SD) for Duhok city, Iraq on a daily basis using the approach of artificial neural network (ANN) is the focus of this paper. Many different ANN models with different input variables were used in the prediction processes. The daily average of the month, average temperature, maximum temperature, minimum temperature, relative humidity, wind direction, cloud level and atmosp
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The current research aims at extracting the standard characteristics of the emotional balance of the university students according to the response theory. This was accomplished by following accredited scientific steps, to achieve this goal, the researcher followed scientific steps in the procedures of the analysis of the scale. She translated the scale from English to Arabic and then made a reverse translation. it was presented to a committee of experts in English to ensure and verify the validity of the paragraphs logically and prove the face validity of the scale, which consists of (30) paragraphs, it was presented to (6) experts who are specialists in the educational and psychological sciences and in the light of their observations ha
... Show MoreThe preparatory phase since it corresponds to adolescence are the most important stages of life , where the individual 's personality to take shape at this stage and start asking questions about the same , trying to discover the positive and negative traits hehas in order to form distinctive character and also is being he have Love Poll For everything that goes on around him.
And attention to cognitive motivation is important for students because the student who owns a motive cognitively looking for self - knowledge with conviction, and learning then be meaningful and lasts long. The motive of knowledge are common in which cognitive components does not mean exclusive knowledge on academic books and research in the narrow borders but a
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