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 centers of cities and historical quarter are exposed to a severe threat to the values of the physical and legal urban environment as a result of the value deterioration and the emergence, emergence and spread of new values on the intellectual and urban context, which generates the loss of the urban environment for its spatio-temporal continuity, flexibility, adaptation and continuity, and thus urban obsolescence, Hence the problem of the research in “the lack of comprehensiveness of studies on the phenomenon of urban obsolescence and its impact on the decline in the values of the quality of the built environment in historic
... Show MoreThe research aims to know the extent of the impact of the risks of foreign exchange centers represented in the risks of commitment, exchange rate changes and liquidity risks in audit procedures, and accordingly the research will provide an applied framework of knowledge that shows the relationship between the variables addressed, and the importance of the research lies in the light of its presentation of intellectual, cognitive and applied contributions On the risks of foreign exchange centers and audit procedures, the research community is represented in the banking sector. The sample included nine private commercial banks listed in the Iraqi Stock Exchange. The research relied on a time series consisting of four years that extended fro
... Show MoreIn this research a theoretical study has been carried out on the behavior and strength of simply supported composite beams strengthened by steel cover plate taking into consideration partial interaction of shear connectors and nonlinear behavior of the materials and shear connectors. Following the procedure that already has been adopted by Johnson (1975), the basic differential equations of equilibrium and compatibility were reduced to single differential equation in terms of interface slip between concrete slab and steel beam. Furthermore, in order to consider the nonlinear behavior of steel, concrete and shear connectors, the basic equation was rearranged so that all terms related to materials are isol
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Background: Secretory Immunoglobulin A (SIgA) is a subclass of Immunoglobulin A (IgA), It is an antibody that plays an important role in mucosal immunity. It is the main immunoglobulin found in mucous secretions from mammary glands, tear glands and salivary glands, every pathologic process in the body involves the immune system, and periodontal inflammation is one of them and is not an exception. Material and methods: this study was consisted of 60 healthy male participants of an age ranged between (35-50) years old ; 25 of them with generalized moderate chronic periodontists(Clinical Attachment Loss equal to 3-4mm at ≥ 30% of the sites; 20 participants with plaque induced gingivitis and 15 participants had clinically healthy pe
... 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 amphotericine B (AmBisome) drug on promastigote and axenic amastigote stages of Leishmania donovani isolate (MHOM/IQ/2005/MRU15)in comparison with pentostam SbV drug. Different concentrations of AmBisome and SbV drugs were investigated against Leishmania donovani promastigote and axenic amastigote. The ICR50R values of SbV and AmBisome drugs on promastigote were10.12 mg/ml and 2.21μg/ml, respectively, while they were 0.77μg/ml for axenic amastigote for both drugs. The present study concluded that axenic amastigote was
... Show MoreStuck pipe is a prevalent and costly issue in drilling operations, with the potential to cost the petroleum industry billions of dollars annually. To reduce the likelihood of this issue, efforts have been made to identify the causes of stuck pipes. The main mechanisms that cause stuck pipes include drill cutting of the formation, inappropriate hole-cleaning, wellbore instability, and differential sticking forces, particularly in highly deviated wellbores. The significant consequences of a stuck pipe include an increase in well costs and Non-Productive Time (NPT), and in the worst-case scenario, the loss of a wellbore section and down-hole equipment, or the need to sidetrack, plug, or abandon the well. This paper provides a comprehensive
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Were studied some bacteria evidence of pollution as well as the total number of live bacteria in the waters of the Diyala river and selected five stations within the 17 km final Diyala River before its mouth in the Tigris River was the first before the new bridge of the Diyala River about 4 km and the second after the mouth of the water purification plant Rustumiya suit inverselywith temperatures
The purpose of present study is to evaluate the effect of co-administration of curcumin (CUR) at various doses on the pharmacokinetic (PK) profile of tacrolimus (TAC), a CYP 3A4 substrate in healthy male rabbits. Healthy male rabbits (n=18) were employed in an in vivo, parallel-randomized study. Three groups of rabbits were selected and separated: The rabbits in the first group (control group) received 1 mg/kg TAC orally. Blood samples (1.5-2 mL) were drawn from rabbits' ear marginal veins at the following time frames: 15.0, 30.0, 45.0, 60.0, 90.0, 120.0, 150.0, 180.0 and 300 minutes after TAC administration post dosing and analyzed by using a TAC chemiluminescent enzyme immunoassay (CLIA) detection kit. In the second and third gro
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This study was conducted on a sample of commercial banks in Iraq, chosen according number of considerations for twenty banks, contained two public banks and eighteen private banks. &
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