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.
Laser-Induced Breakdown Spectroscopy (LIBS) has been documented as an Atomic Emission Spectroscopy (AES) technique, utilising laser-induced plasma, in order to analyse elements in materials (gases, liquids and solid). The Nd:YAG laser passively Q-switched at 1064nm and 9ns pulse duration focused by convex lens with focal length 100 mm to generates power density 5.5×1012 Mw/mm2 with optical spectrum in the range 320-740 nm. Four soil samples were brought from different northern region of Iraq, northern region (Beiji, Sherkat, Serjnar and Zerkary).
The soil of the Northern region of Beige, Sherkat, Serjnar and Zarkary has abundant ratios of the elements P [0.08, 0.09, 0.18, 0.18] and Ca [0.61, 0.15, 0.92, 0.92] while it lack of Si [0.0
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This research deals with the role that the media can play in spreading awareness, culture and sound behavior among members of society, due to its ability to reach the largest number of individuals; its wide spread within society; and the moral responsibility of the media in consolidating the components of civil peace. The media works on forming intellectual convictions and behavioral attitudes by publishing opinions and ideas, introducing them to people's awareness and enhancing them in the practice of their daily lives, he was its media medium. Sociologists and psychologists confirm that the media. The significance of the research comes due to the broadening of violence and sectarian fighting; the absence of a culture of civil social pe
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The Migration is one of the important dynamic population movement phenomena in population studies because of its great impact in changing many demographic characteristics between the region of origin and arrival. And the multiplicity of forms and types according to the different reasons for it and the motives that prompted the population to move, as well as the currents and their size are also different according to the different causes, and here there are many types of migration, and many of them have been studied at the local and regional levels, and as long as the population is in a continuous dynamic movement, other types of migration are generated. (Al Douri, 2015, 230) &nbs
... Show MoreBackground: This study was formulated to compare the effect of 5%hydrofluoric acid in comparison to 37%phosphoric acid with and without the application of silane on bond strength of composite to porcelain. Materials and Methods: Specimen preparation was divided in to two phases, metal-disks fabrication (8mm-diameter and 4mm-thickness) and ceramic veneering. Thirty two specimens were prepared, sandblasted with 50 μm aluminum oxide, and divided into four groups of eight samples. Groups I and III were etched with 37%phosphoric acid while groups II and IV were etched with 5%hydrofluoric acid; and groups I and II were silaneted while groups III and IV were not. Heliobond, and resin composite were applied to each specimen using a plastic transpa
... Show MoreThe Mesopotamian marshlands faced a massive destruction from many years and this lead to effect to ecosystem. In this study a survey was made on the physical chemical and heavy metals characteristics and microbiological analysis of AL Chibaish marsh during the two months. Water analyses revealed unacceptable values for almost all physiochemical and biological properties, according to WHO standard limits for drinking water. Almost all major ions and heavy metal concentrations in water showed a distinct decreasing trend at the marsh outlet station compared to other stations. In general, major and minor ions, as well as heavy metals exhibit higher concentrations in location 1 than in location 3. The concentrations of heavy metals in water show
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The research dealt with its forefront a definition of the aspects of the study and its variables, the explosive capacity and its relationship to the scoring of football for the halls and highlights the importance of these variables, and the problem of the research consisted that some players fail to score Amie because of the weak power of shots or the slow scoring, so the researchers saw studying this problem and knowing the extent of the influence of the explosive strength During the performance of the skill of scoring with five football, the study aimed to identify the relationship between the explosive strength and the skill of scoring with five football. Researchers assume that there is a statistically significant relationship between t
... Show MoreThe research aims at recognition of The rate of performing tasks done by the scientific committees in the scientific departments in the University of Baghdad, within the evaluative perspective of the departments’ Heads. To find any statistically significant differences in the responses of the research sample to the rates performance of the scientific committees in scientific departments in the University of Baghdad, within the evaluative perspective of the departments’ Heads, according to the two variables of the social gender; male and females, and field of specialization of Scientific and Humanities. The research sample consisted if (107) heads of the scientific department in the University of Baghdad. The researchers designed a
... Show MoreThe recent study aimed to identify the level of Self- Esteem and its relation to some variables (Gender, Experience years, and Educational stage) among psychologists in schools of the Sultanate of Oman. The study sample consisted of (154) psychologists of both male and female who are working in different stages of study in the schools affiliated to the Ministry of Education in the Sultanate of Oman. The sample of the study consisted of (43) male and (111) female psychologists from (11) governorates of the Sultanate. The descriptive analytical methodology was used. In order to collect data the Self-Esteem questionnaire prepared by the researcher were used. Statistical processing was done using the Statistical Package for Social Sciences (
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