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.
Mixedآ catechol- آ salicyladiminenate derivatives of antimony
|
(III) and tin (IV) of the general formula M(cate)L"]X, [where:M= Sb, X= آ 0; آ M=Sn, آ X= آ Cl; آ cate=catechol; آ n=l, آ L=aniline, آ n=2, آ L=mآ bromo-aniline, n=3, L=p-bromoaniline] were prepared by the reaction of equimolar amount of [(cate)MCln], [where n=l آ or 2] with Nآ arylsalicylaldimines HOC6H4CH=NC6Hs (HL1آ , HOC6H4CH= NC6H4
Background: lymph nodes involvement is the most common presentation of abdominal lymphoma; their diagnosis is based on variety of imaging modalities, histopathology of different areas of involvement and stage of the disease.
Objective: to compare the value of abdominal ultrasound (US) and computed tomography (CT) scan in already diagnosed cases of lymphoma and evaluation of lymph nodes and splenic involvement in patients with proved lymphoma.
Patients and methods: thirty patients with lymphoma were gathered from hematological unit in Baghdad teaching hospital retrospectively depending on their histopathology that revealed either Hodgkin lymphoma (HL) or non-Hodgkin lymphoma (NHL) and they were examined by ultrasound and CT scan of
In this paper, the performance of a silicon cell with a Fresnel lens (FL) for building a solar photovoltaic concentrator system was evaluated; the solar concentrator is a Fresnel lens, which is a point concentrator made of polymethyl-methacrylate (PMMA) as a thin lens for the optics system.
As the radiation from the sun on the solar cell is concentrated to the levels of solar radiation of 750, 1300, 1930, 2600, 4250, 7250, and 10500) W/m2, the work was conducted at the midday in summer weather conditions, with ambient temperatures ranging 40-45 °C. The evaluation was performed in three cases; each case was conducted in succession. The performance of the cell was evaluated first wit
... Show More
(2)
(1)
This paper deals with the process of evaluating the performance of agricultural activity in Iraq and in particular the agricultural initiative launched by Prime Minister Nuri al-Maliki, during the period from 2008 - 2011. Where it is possible to use criteria or indicators that are fabricated by a statement on the calendar and the results of which may be by comparing planned performance with actual performance or the evaluation of the actual performance of successive periods selected. With an emphasis on the agricultural initiative is subject to the evaluation process by implementing and destinations specialized loan funds its own projects as one of the agricultural lending. With the need to co
... Show More
(7)
(5)
Faced with the increasing opening of the education and training sector on the digital world, the actors of this sector are called to develop alongside the disciplinary and pedagogical skills other strategic and technological skills that allow to offer the adequate conditions to manage their establishments.
Today, the pedagogical director is called to master an important set of technical and technological tools and this for two complementary reasons, the first is the knowledge of educational and pedagogical and the second is innovation in managerial practices
Our intervention is part of a comparative approach in which we will verify the degree of use of technological tools by our population of directors (123) private and public
T
(1)
The aim of this work was directed to measure the cosmic ray (CR)
flux and the background (BG) absorbed dose rate for districts of
Baghdad city. The maximum values of CR flux was 2.01
(particle/cm2.s) registered for several Baghdad districts and the
minimum was 0.403 (particle/cm2.s) belonging to Al-kadhimiya
district, whereas the overall average value was 1.24 (particle/cm2.s).
The BG measurements showed that the maximum absorbed dose was
25 nSv/h belonging to Noab AL-Dhbat district and the minimum
absorbed was 19.01 nSv/h observed in Al-Ghadeer district, while
the overall average was 22.56 nSv/h, and this value is small than the
Iraqi permissible limit, which is restricted by Iraqi Center of
Radiation Pr
Four N-substituted citraconisoimides were prepared via dehydration of the corresponding prepared citraconamic acids using N,N\-dicyclohexylcarbodiimide as dehydrating agent. The prepared citraconisoimides were introduced in free radical homopolymerization producing four new poly citraconisoimides. Also the prepared citraconisoimides were introduced in free radical copolymerization with three vinylic monomers including acrylonitrile, methylmethacrylate and methylacrylate producing new copolymers having different physical properties. Moreover two new phenolic resins containing pendent citraconisoimide moiety were prepared via condensation polymerization of N-(hydroxyphenol)citraconisoimide with formaldehyde. The new homopolymers and copoly
... Show MoreIn this research, damping properties for composite materials were evaluated using logarithmic decrement method to study the effect of reinforcements on the damping ratio of the epoxy matrix. Three stages of composites were prepared in this research. The first stage included preparing binary blends of epoxy (EP) and different weight percentages of polysulfide rubber (PSR) (0%, 2.5%, 5%, 7.5% and 10%). It was found that the weight percentage 5% of polysulfide was the best percentage, which gives the best mechanical properties for the blend matrix. The advantage of this blend matrix is that; it mediates between the brittle properties of epoxy and the flexible properties of a blend matrix with the highest percentage of PSR. The second stage
... Show More