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 research aims to study the elements of attraction in television advertising and determine their relationship to consumer preferences, the extent to which the sample (250) watches television advertisements, and the motives for viewing. Males and females, and the statistical program spss was used to analyze the results using percentages, arithmetic mean, correlation coefficients ch2, Pearson’s coefficient and Alpha Cronbach for the stability of the test, and the research came to the conclusion that the percentage of watching television advertisements is good motivated by the identification of new goods and services in the market, as advertisements sometimes achieve consumer preferences, and the most prominent The forms that a
... Show MoreThe aim of the research is to measure the efficiency of the companies in the industrial sector listed in the Iraqi Stock Exchange , by directing these companies to their resources (inputs) towards achieving the greatest possible returns (outputs) or reduce those resources while maintaining the level of returns to achieve the efficiency of these companies, therefore, in order to achieve the objectives of the research, it was used (Demerjian.et.al) model to measure the efficiency of companies and the factors influencing them. The researchers had got a number of conclusions , in which the most important of them is that 66.6% of the companies in the research sample do not possess relatively high efficiency and that the combined factors (the nat
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The current research aims to identify the perceptual speed of the university students as well as to identify the differences in the level of perceptual speed for the university students according to the variables of (male, female) specialization (scientific, human) university (Baghdad, Mustansiriya). Additionally, the research aims to identify the prevalence of emotional pattern and to identify the relationship between perceptual speed and the emotional patterns among university students. The researcher designed a questionnaire to measure the Emotional Patterns based on Jerome Freedman perspective. As for perceptual speed, the researcher adopted French, Extrom and Price scale (1963), which was tran
... Show MoreThe advancement of science and technology in recent years has led to heavy and diversified production and thus market congestion in various goods and services; which led to an increase of competition among advertisers in order to meet the needs and wishes and to upgrade to the level of consumers. These upgrades have imposed an increase in the usage of the promotions, including advertising in terms of quantity and quality, to influence and persuade customers innovatively and creatively using all available mass media.
The research aims to identify the attitudes of residents of poor areas towards television advertisements for medicines, and the impact of those advertisements on them in terms of making purch
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The research aims to identify the concept of trading securities in Iraq and to propose a new mechanism for the taxation of trading profits and the extent of its impact on tax revenues, as it was observed that there are professional investors in the trading market and some of them achieve huge annual profits. and this profit should be like other taxable profits. The General Commission of Taxes and in cooperation with the Iraq Stock Exchange should identifying those profits, subjecting them to income tax, and adding them to the tax base. The researcher relied on the use of the descriptive and analytical approach bas
... Show MoreOver application courier company (DHL) to keep the quality of service to achieve customer satisfaction the adoption of precedence delivery time - A prospective study))
Become attention to quality is a global phenomenon, and I took organizations and governments around the world attaches special attention, but we can say that quality has become the first function for many organizations, and has become a management philosophy
The aim of the research is to measure the efficiency of the companies in the industrial sector listed in the Iraqi Stock Exchange , by directing these companies to their resources (inputs) towards achieving the greatest possible returns (outputs) or reduce those resources while maintaining the level of returns to achieve the efficiency of these companies, therefore, in order to achieve the objectives of the research, it was used (Demerjian.et.al) model to measure the efficiency of companies and the factors influencing them. The researchers had got a number of conclusions , in which the most important of them is that 66.6% of the companies in the research sample do no
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The aim of the research is to estimate the hidden population. Here، the number of drug users in Baghdad was calculated for the male age group (15-60) years old ، based on the Bayesian models. These models are used to treat some of the bias in the Killworth method Accredited in many countries of the world.
Four models were used: random degree، Barrier effects، Transmission bias، the first model being random، an extension of the Killworth model، adding random effects such as variance and uncertainty Through the size of the personal network، and when expanded by adding the fact that the respondents have different tendencies، the mixture of non-random variables with random to produce
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Because of the tremendous changes in the business environment and significant growth in living standards, increased demand for services in general and about the realized practitioners in the field of service that traditional marketing strategies and models administrative based solutions to mono as the price alone does not lead to the desired outcomes with customers and even organizations as it does not apply always for the manufacture of their services unique . therefore , the need to learn marketing service order and a clear and critical to avoid failures in service and the marketing document to knowledge would avoid the organization that the failure in the delivery of service and enhances the desired response to fix it in a tim
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Introduction. Tangential gunshot wounds (TGSW) to the head is the high-velocity bullet that does not penetrate the cranium but passes through the tissue adjoining the cranial cavity, creating a “gutter” wound and indirectly causing cerebral injury. This article presents a reporting case of TGSW to the head, discusses the mechanism underlying this traumatic injury and the possible complications resulting from it, and reviews of literature. Case description. A thirteen-year-old schoolboy was admitted to the emergency department (ER) of the neurosurgery teaching hospital in Baghdad, Iraq, with a tangential gunshot to the head of an unknown source during civilian protests in Baghdad. In addition to a seizure attack in the ER, his
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