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: Lamotrigine is a second generation Anti-epileptic drug; it is widely used for the treatment of epilepsy and bipolar disorder. Sufficient data is not available concerning its teratogenicity. Aim of the study: The study has been carried out to evaluate the effect of lamotrigine on Rat kidney development. Materials and Methods: The study was conducted on 10 pregnant Albino Rats (Rattus rattus) divided equally into two groups, control and experiment groups. Experiment group received lamotrigne 10mg/kg/day orally using naso-gastric tube from the first day of gestation until the first week after birth, while the control group received distilled water. Newborn kidneys were collected at day 7 postnatal and fixated in bouin’s solution,
... Show MoreIn this work, CdO:In/Si heterojunction solar cell has been made by vacuum evaporation of cadmium oxide doped with 1% of indium thin film onto glass and silicon substrates with rate deposition (3.9A/sec) and thickness(≈250nm). XRD was investigated, the transmission was determined in range (300-1100)nm and the direct band gap energy is 2.43 eV, I-V characterization of the cell under illumination was investigated , the cell shows an open circuit voltage (Voc) of 0.6 Volt, a short circuit current density (Jsc) of 12.8 mA/cm2, a fill factor (F.F) of 0.66, and a conversion efficiency (η) of 5.2%.
The complexation between folic acid and a typical polyaromatic hydrocarbon, fluorene, was investigated using FTIR and UV spectra. Appearance of a new IR band at 2401cm−1 demonstrates that NH2–C=N moiety on pterin ring in folic acid is protonated when fluorene is introduced. The emergence of two charge transfer bands at 217 nm and 278 nm in UV difference spectra shows the presence of π-π complexation between folic acid and fluorene. These experiments confirm that fluorene could combine with the pterin ring of folic acid through π-π donor–acceptor interaction and induce the protonation process in folic acid upon strengthening electron accepting ability of pterin ring. The results suggest that complexatio
... Show Morenouns , because deriving these names will lead to eternity which is impossible, and restrict the derivation only in agent nouns from their verbs, and the adjective names from their adjectives with the condition of truth in derivation.
The derivation of “Allah” names was denied due to a creed thoughts, because saying that “Allah” names is derived will not describe the eternal essence of “Allah”, and if it were derived this will make “Allah” is a Compound from his essence and Attributes.
The Al-Zaher people had recant the derivation of the agent nouns by preventing the derivation of “Allah” names because it will make “Allah” is a Compound from his essence and Attributes.
The Al-Zaher people had recant from
Prosthetic hands are compensatory devices for the hand amputees as a result of injury, various accidents or birth deformities, types of prosthetic hand vary depending on the mechanism they operate and how they perform. There are common types in use that are characterized by their complex mechanisms, which are difficult for the amputee to use or exclude use because of their high cost, therefore the aim of this research is to design an artificial hand that is suitable in terms of simplicity of use and low cost and similar to a natural hand with regard to dimensions and shape that operated in the mechanism of links. This research involves Stress and strain analysis of the prosthetic hand and its fingers that modelled from (Petg CR)
... Show MoreIn this work, a magnetic switch was prepared using two typesof ferrofluid materials, the pure ferrofluid and ferrofluid doped with copper nanoparticles (10 nm). The critical magnetic field (Hc) and the state of magnetic saturation (Hs) were studied using three types of laser sources. The main parameters of the magnetic switch measured using pure ferrofluid and He-Ne Laser source were Hc(0.5 mv, 0.4 G), Hs (8.5 mv, 3 G). For the ferrofluid doped with copper nanoparticles were Hc (1 mv, 4 G), Hs (15 mv, 9.6 G), Using green semiconductor laser for the Pure ferrofluid were Hc (0.5 mv, 0.3 G) Hs (15 mv, 2.9 G). While the ferrofluid doped with copper nanoparticles were Hc (0.5 mv, 1 G), Hs (12 mv, 2.8 G) and by using the violet semiconductor l
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<span lang="EN-US">Iraqi people have been without energy for nearly two decades, even though their geographic position provides a high intensity of radiation appropriate for the construction of solar plants capable of producing significant quantities of electricity. Also, the annual sunny hours in Iraq are between 3,600 to 4,300 hours which makes it perfect to use the photovoltaics arrays to generate electricity with very high efficiency compared to many countries, especially in Europe. This paper shows the amount of electric energy generated by the meter square of crystalline silicon in the photovoltaic (PV) array that already installed in 18 states in Iraq for each month of the year. The results of the meter-square of PV arr
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The increased use of hybrid PET /CT scanners combining detailed anatomical information along withfunctional data has benefits for both diagnostic and therapeutic purposes. This presented study is to makecomparison of cross sections to produce 18F , 82Sr and68Ge via different reactions with particle incident energy up to 60 MeV as a part of systematic studies on particle-induced activations on enriched natNe, natRb, natGa 18O,85Rb, and 69Ga targets, theoretical calculation of production yield, calculation of requiredtarget and suggestion of optimum reaction to produce: Fluorine-18 , Strontium-82 andGermanium-68 touse in Hybrid Machines PET/CT Scanners.
In this work a flowsheet has been put for the recovery of uranium and plutonium from 2.5M nitric acid solutions using 17.5% tributyl phosphate (TBP) and 2.5% trioctylamine (TOA) in kerosene diluent . The fission products (resulting from irradiated of uranium samples in nuclear research reactor) were removed from the desired actinides U & Pu .The organic phase TBP/TOA/Kerosene, containing both actinides U&Pu were stripped using 0.1 M HNO3. Trioctylamine (2.5 volume ratio ) in mesitylene , has been used in conditions appropriate for the recovery of Pu . From the experiments done using mixer- settler , the concentration of uranium in the organic phase in such conditions was very low ,not exceeding parts of a million .
The railways network is one of the huge infrastructure projects. Therefore, dealing with these projects such as analyzing and developing should be done using appropriate tools, i.e. GIS tools. Because, traditional methods will consume resources, time, money and the results maybe not accurate. In this research, the train stations in all of Iraq’s provinces were studied and analyzed using network analysis, which is one of the most powerful techniques within GIS. A free trial copy of ArcGIS®10.2 software was used in this research in order to achieve the aim of this study. The analysis of current train stations has been done depending on the road network, because people used roads to reach those train stations. The data layers for this st
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