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 main goal of this paper is to study and discuss a new class of meromorphici "functions[ which are multivalent defined by [fractional calculus operators. Coefficients iestimates , radiisi of satarlikeness , convexityi and closed-to-iconvexity are studied. Also distortion iand closure theorems for the classi" , are considered.
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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
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Portland cement concrete is the most commonly used construction material in the world for decades. However, the searches in concrete technology are remaining growing to meet particular properties related to its strength, durability, and sustainability issue. Thus, several types of concrete have been developed to enhance concrete performance. Most of the modern concrete types have to contain supplementary cementitious materials (SCMs) as a partial replacement of cement. These materials are either by-products of waste such as fly ash, slag, rice husk ash, and silica fume or from a geological resource like natural pozzolans and metakaolin (MK). Ideally, the utilization of SCMs will enhance the concrete performance, minimize
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The current study was designed to investigate the presence of aflatoxin M1 in 25 samples of pasteurized canned milk which collected randomly from some Iraqi local markets using ELISA technique. Aflatoxin M1 was present in 21 samples, the concentration of aflatoxin M1 ranged from (0.25-50 ppb). UV radiation (365nm wave length) was used for detoxification of aflatoxin M1 (sample with highest concentration /50 ppb of aflatoxin M1 in two different volumes ((25 & 50 ml)) for two different time (15 & 30 min) and 30, 60, 90 cm distance between lamp and milk layer were used for this purpose). Results showed that distance between lamp and milk layer was the most effective parameter in reduction of aflatoxin M1, and whenever the distance increase the
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In this study, Laser Shock Peening (LSP) effect on the polymeric composite materials has been investigated experimentally. Polymeric composite materials are widely used because they are easy to fabricate and have many attractive features. Unsaturated polyester resin as a matrix was selected and Aluminum powder with micro particles as a reinforcement material was used with different volume fraction (2.5%, 5% and 7.5%). Hand lay-up process was used for preparation the composites. Fatigue test with constant amplitude with stress ratio (R =-1) was carried out before and after LSP process with two levels of energy (1Joule and 2Joule). The result showed an increase in the endurance strength of 25.448% at 7.5% volume fraction when peened is 1J
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The present study aims at exploring tow cultural intelligence scales of preparatory school students. It also aims at finding out the statistically significant differences according to gender and specification. Accordingly, the present study seeks to answer the following questions:
- Is there cultural intelligence of the preparatory school students?
- Is there any statistically significant differences according to gender and specification variables?
- Is there a scale more effective than cultural intelligence scales?
The stratified random sampling method is used to for selecting the sample of (216) students of scientific and humanistic specifications from
... Show MoreThis current research aims to identify the effectiveness of a training program in developing moral intelligence and mutual social confidence among middle school students. The researcher made a number of hypotheses for this purpose to achieve the goal of the research.
The researcher relied on the (Al Zawaida 2011) scale prepared according to Coles (1997), including (60) items, and the mutual social trust scale for (Nazmi 2001) based on Roter's theory including (38) items.  
... Show MoreLeishmania are protozoan parasites belonging to the family Trypanosomatidae that cause high morbidity and mortality levels with a wide spectrum of clinical syndrome. This study aimed to investigate the effect of liposomal amphotericin B (AmBisome) drug on promastigote and axenic amastigote stages of Leishmania tropica. From the 20 isolates of cutaneous leishmaniasis collected from patients attended to the AL-Karama Teaching Hospital in Baghdad during the period from October 2013 until February 2014, only three isolates successfully transformed to motile promastigote stage in the culture media. The most active one is included in this study. Different concentrations of liposomal amphotericin B (AmBisome) and pentostam Sb (V) drugs were inv
... Show MoreThe topic area of that’s paper dealing with regionalism hegemony upon ruling affairs and political life in Tunisia, this phenomena had historical origins, even before region of French occupation in 1881, after independence, the regionalism domination was practice and normal, the political system justified it's with many causes, like level of education, connection with Western civilization, enlighten intelligent, economic conditions in coast region and North of Tunisia compared with the South, also the role of President Bourqiba as founder of Modern Tunisia, he was from Monster (North of country) which was dominated as charismatic leader dedicate the regionalism domination through decades, yet after revolution in 2011, little changes ha
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The major climate changes that have affected the planet in addition to wave the big drought plaguing the study area, including the lack of water for imports Badra River fatigue because of the Iran constructing dams on this river and make use of the waters for the benefitof its territory. The subject of finding sources of water has become available with the possibility of exploiting them in an exemplary manner is one of the key things in order to be exploited somewhere.
The study area was chosen within the eastern border of the province of Wasit within the district of Badra border, an area of (1557.5 km2) almost "to study the characteristics of hydrological and identify possibilities for water harvesting them. In this study was conduct