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.
Background: This study aimed to evaluate the effect of zirconia different surface treatments (primer, sandblast with 50μmAl2O3, Er,Cr:YSGG laser) on shear bond strength between zirconia surface and resin cement. Material and methods: Sixty presintered Y-TZP zirconia cylinder specimens (IPS e.max ZirCAD, Ivoclar vivadent) will be fabricated and sintered in high temperature furnace of (1500 C for 8 hours) according to manufacturer’s instructions to the selected size and shape of (5mm. in diameter and 6mm in height). All specimens were ground flat using 600.800.1000.1200, aluminum oxide abrasive paper to obtain a standardized surface roughness. Surface roughness values were then recorded in µm using surface roughness tester (profi
... Show MoreThe research aims to statement the main obstacles that prevent the application of total quality management (TQM) in a number of Iraqi service organizations, and by one organization in each of the sectors (health, finance, education, higher education, tourism), which are, (Al-Yarmouk Teaching Hospital, Rafidain Bank/ Branch of Hay Al-Arabi Al-Jadid, Al-Karkh/1 Directorate of Education, College of administration and Economics/ Baghdad University, International Palestine Hotel). The research also, tries to classify the priority of the obstacles depending on the type of service organization surveyed. And diagnoses the extent to which or the difference of the research sample members views on the order of obstacles of TQM, and also proposes a
... Show MoreThe aim of this research is to find out the satisfaction functional for faculty members
To Girls College of education at the University of Baghdad, and to find out the differences in this variable according to gender and qualification of education.
The sample was chosen from 60 teachers (males – females), they applied a questionnaire consisting of (30) paragraphs after the verifying of sincerity and persistence for paragraphs.
The main findings of the studies,
The results are indicated that the samples (faculty members) have a good level of satisfaction functional. In addition, results are shown; there are no significant differences of statistically between males and females for the faculty members. However, results are sho
Radiation therapy plays an important role in improving breast cancer cases, in order to obtain an appropriateestimate of radiation doses number given to the patient after tumor removal; some methods of nonparametric regression werecompared. The Kernel method was used by Nadaraya-Watson estimator to find the estimation regression function forsmoothing data based on the smoothing parameter h according to the Normal scale method (NSM), Least Squared CrossValidation method (LSCV) and Golden Rate Method (GRM). These methods were compared by simulation for samples ofthree sizes, the method (NSM) proved to be the best according to average of Mean Squares Error criterion and the method(LSCV) proved to be the best according to Average of Mean Absolu
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AHA Al-Hilali, AAH Hamid, The Journal of Law Research, 2022
The research mainly seeks to predict the amounts of non- oil Iraqi exports which concludes ) Food & Animals , Raw materials and non- tanned Leather and fur , Mineral fuels and Lubricating Oil , Chemical substances and amounts , Manufactured goods , Electrical and non - electrical machines , Supplies and Total non- Oil exports ) by using Markov Chain as one of Statistical approach to forecasting in future . In this search We estimate the transliteration probabilities matrix according to Maximum Likelihood on a data collected from central organization for Statistics and information technology represents an index numbers of non- Oil exports amount in Iraq from 2004 to 2015 depending on 2007 as a basic year . Results shown that trend of index
... Show MoreThe using of phytochemicals of Punica granatum to control the
snail of Bulinus truncatus the intermediate hosts of urinary
schistosomiasis in Iraq in a laboratory study.
It was found that the peel and leave of Punica granatum was
effective to control the snail with very small amount of different concentrations (30-50 mg/l) in the first day of the treatment.
The concept of power despite its implications unclear and unknown was one of the most standards in international relations ambiguity and lack of clarity, however was more standards important and influential in the conduct of international relations, and since that time until today since that ambiguity in the meaning of power and use it as a factor of international relations factors and drive the engines were very different and irony from case to case and from researcher to another, but it may be classified force as the international status enjoyed by the state in the international ocean and here is a structure formed of forces posed by the state, such as economic and political nature of the political system and military power and concept
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In this research we have been studied the 3rd order spherical aberration for an optical system consisted of obscured circular aperture with non central circular obscuration through the calculation of point spread function (P.S.F) in presence of the obscuration in the center and comparing the obtained results with that results of moving obscuration far away from the center, where the results showed significant improvement for(P.S.F) value. The study was done of different obscurities ratios in addition to the different 3rd order spherical aberration values (W40=0.25 ,0.5 ,0.75 ,1 ).
Abstract Objectives: Malocclusion was and remains one of the most common problems which affects the psyche and social status of the individual, so the estimation of the malocclusion severity and needs a percentage of orthodontic treatment of Iraqi patients is the aim of this study. Method: A randomly selected 150 pairs of study models (48 male and 102 female) were involved in this study for patients attending an orthodontic clinic at College of Dentistry/ University of Baghdad seeking for treatment. The DAI scores were collected according to WHO guidelines directly from the study model with a digital caliper, score was calculated using the regression equation of 10 occlusal traits. The dental casts were classified into four groups to determ
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