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.
Diarrhea is one of the most commonly encountered minor ailments in the community pharmacies. It is associated with significant morbidity and mortality. However, the majority of pharmacists in Iraq did not manage diarrheal cases in a proper way. Therefore, the current study aimed to evaluate the benefit of a new mobile application (diarrhea management step by step) to improve the pharmacist's role in the management of diarrhea. The study was conducted from 21th September to 21th October 2021 using a pre-post design via a simulated patient (SP) technique. A validated diarrhea scenario was presented to each pharmacist by the SP twice, once before and the other after giving the mobile application to the pharmacist. Furthermore, pharmaci
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The aim of this research is to recognize the tasks undertaken by the headmasters of intermediate schools concerning time- administration, in accordance to the viewpoints of the headmasters of intermediate schools in the Administration of Education of Al-Karkh the Third. The sample of this research consists of (60) headmasters and &n
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To reduce the effects of discharging heated water disposed into a river flow by a single thermal source, two parameters were changed to get the minimum effect using optimization. The first parameter is to distribute the total flow of the heated water between two disposal points (double source) instead of one and the second is to change the distance between these two points. In order to achieve the solution, a two dimensional numerical model was developed to simulate and predict the changes in temperature distribution in the river due to disposal of the heated water using these two points of disposal.
MATLAB-7 software was used to build a program that could solve the governing partial equations of thermal pollution in rivers by using t
The method of work is not a method made by grammarians. We have found more than guidance from the ancients and contemporaries; That to the corruption of meaning; or to apparent cost Not accepted by good linguistic taste.
The research focuses,in the first place, on six fields.The most important one is
curriculum field which includes the revision of the current academic curriculums and
substitute them with recent ones, beside the rehabilitation of academic labs and factories by
providing them with modern scientific technologies employed in the world. Regarding the
economical field, it seeks to provide high-level training staffs to serve different social and
economical sectors through modern effective technological and scientific
curriculums.Whereas the social field assures the concern of different social classes who
deprived from the grace of higher education such as retirees and elderly people and to set-up
some educational and ent
The method of incineration was chosen to treat the most commonly used antimicrobial agents in Iraq (Triclabendazol, Oxfendazol, Mebendazole), which are antibiotics for children. The moisture content and chemical oxygen demand (COD) were examined and the results were (93.34, 94.88, 92.97)%, (52000, 33200, and 64000) mg/ L. The temperature was determined as a variable in the burning process (600, 500, 400)° C for the purpose of calculating the loss of ignition LOI and determining the ideal temperature. The results of the models (Triclabendazol, Oxfendazol, Mebendazole) (94.92, 93.12, 58.81% and 88.87), (62.61, 44.08%, 98.75, 84.98 and 55.086)% respectively. When mixing the three models in equal proportions, the percentage of loss was 92.8
... Show MoreThe problem of research is the need to find out the obstacles and difficulties facing women in accessing leadership positions at the University of Baghdad from their point of view. The importance of research comes from the importance of women in the university and their vital role in the development of society. The research objectives summarized the most important obstacles facing women Access to the leadership positions in the university and the relative weight of these obstacles as well as trying to identify differences in their view of these obstacles according to the variables of specialization (scientific, human) and the scientific title (Professor, Assistant Professor, Teacher, Assistant Lecturer). They were (144) university female
... Show More: The need for means of transmitting data in a confidential and secure manner has become one of the most important subjects in the world of communications. Therefore, the search began for what would achieve not only the confidentiality of information sent through means of communication, but also high speed of transmission and minimal energy consumption, Thus, the encryption technology using DNA was developed which fulfills all these requirements [1]. The system proposes to achieve high protection of data sent over the Internet by applying the following objectives: 1. The message is encrypted using one of the DNA methods with a key generated by the Diffie-Hellman Ephemeral algorithm, part of this key is secret and this makes the pro
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In this research paper, two techniques were used to treat the drill cuttings resulting from the oil-based drilling fluid. The drill cuttings were taken from the southern Rumaila fields which prepared for testing and fixed with 100 gm per sample and contaminated with two types of crude oil, one from Rumaila oilfields with Sp.gr of 0.882 and the other from the eastern Baghdad oilfield with Sp.gr of 0.924 besides contamination levels of 10% and 15% w/w in mass. Samples were treated first with microwave with a power applied of 540 & 180 watts as well as a time of 50 minutes. It was found that the results reached below 1% w/w in mass, except for two samples they reached below 1.5% w/w in mass. Then, the sample of 1.41% w/w in mass,
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