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 paper include study the effect thickness of the polymeric sample which is manufactured by thermo press way. The sample was used as an active tunable R6G laser media. The remarks show that, when the thickness of the samples is increased, with the same concentration, the spectrum will shift towards the short wavelength, & the quantum fluorescence yield will increased. The best result we obtained for the quantum fluorescence yield is (0.68) at the sample, with thickness (0.304mm) in Ethanol solvent, while when we used the Pure Water as a solvent, we found that the best quantum fluorescence yield is (0.63) at (0.18mm) thickness of the sample.
Refractive indices (nD), viscosities (η) and densities (r) were deliberated for the binary mixtures created by dipropyl amine with 1-octanol, 1-heptanol, 1-hexanol, 1-pentanol and tert-pentyl alcohol at temperature 298.15 K over the perfect installation extent. The function of Redlich-Kister were used to calculate and renovated of the refractive index deviations (∆nD), viscosity deviations (ηE), excess molar Gibbs free energy (∆G*E) and excess molar volumes(Vm E). The standard errors and coefficients were respected by this function. The values of ∆nD, ηE, Vm E and ∆G*E were plotted against mole fraction of dipropyl amine. In all cases the obtained ηE, ∆G*E, Vm E and ∆nD values were negative at 298.15K. Effect of carbon atoms
... Show MoreThe aim of the research is to determine the extent to which young people watch television sports programs and the impact of viewing on the level of sports culture among young people and the impact of demographic variables on youth over the viewing of sports programs, The study was conducted on a sample of (200) male and female students from the faculties of the University of Baghdad, where a questionnaire form composed of several axes and questions was prepared to measure the effectiveness of sports programs in youth culture, The statistical program used spss to empty data and extract results by frequency, percentages, correlations, The research reached several results, the most important of which is that there is a strong influence of s
... Show MoreBackground: although breast cancer in young women is less common and often overlooked, it is still considered a major health concern.
Objectives: to evaluate the demographic, clinical, radiological and histopathological characteristics of breast cancer among a sample of Iraqi women diagnosed under the age of 40 years.
Patients and methods: a retrospective study enrolled 73 females below the age of 40 years with a history of breast cancer. All data was extracted from an established information system database designed by the Principal Investigator of the Iraqi National Breast Cancer Research Project under supervision of the International Agency for Research on Cancer (IARC) over a 4-years period from 2011 to
The surface properties of mixtures of a nonionic surfactant Tween 80 (Tw 80) and a cationic drug, diphenhydramine HCl (DPH) have been investigated. This was done by calculating the surface excess concentration (Γmax), minimum molecular area (Amin), surface pressure at the CMC (ᴨcmc), Gibbs Free Energy of adsorption (ΔG°ads), Gibbs free energy of micellization (ΔG°m), the standard enthalpy of micellization (ΔH°m), and the standard entropy of micellization (ΔS°m). The calculation was performed using the surface tension in the temperature range of 293-323 K with the variation of surfactant concentration to determine the crit
... Show MoreThe design studies, especially in their contemporary stages, have not been isolated from the subjects that underpin advanced ideas in the field of technical treatments that enrich and improve the social life of users through those technological innovations that have enhanced and changed life styles, Especially in the field of general institutional techniques, including cinemas, as the ideal places for people and visitors to this space, which can contribute to the promotion of cultural, social and technical aspects within this millennium. DONC as reflected on the positive communication and communication between the intellectual and cognitive develop individuals, including cultural and technical side of the individual. The first chapter co
... Show MoreThe recent escalation in Southeast Asia showed that the region is on the verge of political and economic crises through the United States and its allies imposing economic sanctions against China, and a military escalation that may begin with China’s invasion of Taiwan, especially since two-thirds of the American forces in the world are located in the Taiwan Strait and the South China Sea.
The United States claims that it is ready to defend the island of Taiwan in the event of the start of Chinese military operations, but the reality shows that the United States supports Taiwan militarily by equipping it with modern weapons to defend itself. Supporting Taiwan economically by engaging it in trade agreements with US allies in the r
... Show MoreBackground: Cataract is a major cause of visual impairment and blindness around the world. This study evaluated the in vitro antioxidant and anti-cataract activities of Cnidoscolus aconitifolius leaves extract and fractions. Antioxidant activities were evaluated by 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2-azinobis (3-ethylbenzothiozoline-6-sulfonic acid) (ABTS), total reducing power, and hydrogen peroxide scavenging assays. Anti-cataract potential was evaluated in vitro using goat lenses divided into eight groups of different treatments and incubated in artificial aqueous humor at 37 °C for 72 hours. Glucose-induced opacity in the lenses was observed and biochemical indices quantified (cata
... Show MoreThe artistic process operates whether in general in all arts or specifically in one type of arts or one of the genres of arts types on the preoccupations of the pressing artistic references as the founder of the artistic work in the material formulations on the one hand and on the other hand as a translator to understand the artistic achievement in general and plastic art in particular and for the importance The researcher chose the title of her research tagged (the preoccupations of the pressing reference and its impact on the formations of postmodern arts).
The first chapter of the methodological framework deals with the problem of research, importance, objective, limits, and then terminology and its definition, and then the secon
The physical, the thermal and the mechanical properties of Nano-composites, that consisted of Polyprime EP epoxy that reinforced by multi-walled carbon nanotubes (MWCNTs), have been studied. Various loading ratios, 0.1, 0.5, and 1 wt. %of MWCNT shave been infused into epoxy by a magnetic stirrer and then the hardener mixed with the mthat supplied with the epoxy. All sample shave been cutting using CNC machine. Tensile test, three-point bending, hardness tests, lee's disk, differential scanning calorimetry, water absorption and dielectric and electrical conductivity test were utilized on unfilled, MWCNT-filled epoxy to identify the loading effect on the properties of materials. Scanning electron microscopy (SEM) was used to determine the
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