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 behaviour of Np-239 during the Continuous extraction and stripping was followed . Three Continuous extraction experiments were carried out . In the first experiment the extraction and stripping were carried out by using Tributyl Phosphate / treated odorless kerosene as the organic phase , while the aqueous phase was uranium and neptunium-239 dissolved in 3M HNO3 . In the second experiment irradiation of organic phase up to 30 M rad were carried out , while keeping the aqueous phase as it is in the first experiment. In the third experiment , the acidity of the aqueous phase was 1.5M instead of 3M and keeping the organic phase as it is in experiment 1. The results obtained in tables 1-3 show the possibility of
... Show MoreIn this research, we study the changing structural properties of ZnO with changing annealing temp., in the range (473-773)K prepared by chemical bath deposition method at temp. (353)K, where deposited on glasses substrates at thickness (500±25)nm, the investigation of (XRD) indicates that the (ZnO) films are polycrystalline type of Hexagonal.
The results of the measuring of each sample from grain size, microstrain, dislocation density, integral breadth, shape factor and texture coefficient, show that annealing process leads to increase the grain size (26.74-57.96)nm, and decrease microstrain (0.130-0.01478), dislocation density (1.398-0.297)*1015
... Show MoreA reduplicative word is an important phenomenon in all language studies because it reflects many functions in language communication such as plurality, emphasis, contrast, imitation. The various instances of reduplicative words in a particular language reflect the richness and uniqueness of that language. Moreover, such variation gives insights into both culture and thought. A reduplicative word is a linguistic phenomenon found in the syntactic, morphological, phonological and semantic levels. The current study aims at investigating the illocutionary force of English reduplicative words in some selected English colloquial utterances. To achieve this aim, an analytical -pragmatic approach has been used by adopting Searle’s (1979)
... Show MoreIn this paper, a new third kind Chebyshev wavelets operational matrix of derivative is presented, then the operational matrix of derivative is applied for solving optimal control problems using, third kind Chebyshev wavelets expansions. The proposed method consists of reducing the linear system of optimal control problem into a system of algebraic equations, by expanding the state variables, as a series in terms of third kind Chebyshev wavelets with unknown coefficients. Example to illustrate the effectiveness of the method has been presented.
Optical properties of chromium oxide (Cr2O3) thin films which were prepared by pulse laser deposition method, onto glass substrates. Different laser energy (500-900) mJ were used to obtain Cr2O3 thin films with thickness ranging from 177.3 to 372.4 nm were measured using Tolansky method. Then films were annealed at temperature equal to 300 °C. Absorption spectra were used to determine the absorption coefficient of the films, and the effects of the annealing temperature on the absorption coefficient were investigated. The absorption edge shifted to red range of wavelength, and the optical constants of Cr2O3 films increases as the annealing temperature increased to 300 °C. X-ray diffraction (XRD) study reveals that Cr2O3 thin films are a
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This work aimed to prepare and study the characteristic feature of lead nanoparticles (PbNPS) and follow its effects on some physiological aspects in rats.PbNPS was prepared by laser ablation of pure lead mass with a pulse of 500 and 100 mJ of energy. The results indicated that the wavelength was approximately 196 and the concentration was reported at 53,8967 mg / L. AFM, as the average diameter has been estimated at 69.93 nm. EFSEM shows the spherical shape of the particle.The experimental animals (rats) were divided into two groups, with seven rats for each one. The first group was a control and the second group was injected with 1 milliliter of PbNPS (53.8673 mg/l) per day for 45 days. Bioaccumulated lead ( in liver, spleen kidney and
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Background: Salivary biomarkers, a non-invasive alternative method to serum and tissue based biomarkers and it is consider as an effective modality for early diagnosis. Salivary microRNA 21, a nucleotide biomarker, was reported to increase in patients with oral squamous cell carcinoma. This study was conducted to measure the fold change of microRNA 21 in stimulated saliva and to study its association with smoking and occurrence of oral squamous cell carcinoma. Materials and methods: A 20 patients with oral squamous cell carcinoma who used to be smokers was included in addition to 40 control subjects (20 smokers and 20 non- smokers health looking subjects). Stimulated saliva was collected under standardized condition. Salivary microRNA 21 wa
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Positron annihilation lifetime (PAL) technique has been employed to
study the microstructural changes of polyurethane (PU), EUXIT 101
and epoxy risen (EP), EUXIT 60 by Gamma-ray irradiation with the
dose range (95.76 - 957.6) kGy. The size of the free volume hole and
their fraction in PU and EP were determined from ortho-positronium
lifetime component and its intensity in the measured lifetime spectra.
The results show that the irradiation causes significant changes in the
free volume hole size (Vh) and the fractional free volume (Fh), and
thereby the microstructure of PU and EP. The results indicate that
the γ-dose increases the crystallinity in the amorphous regions of PU
and increas
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This study focuses on diagnosis of Candida species causing Vulvovaginal Candidiasis using phenotype and genotype analyzing methods, and frequencies of candida species also using Vulvovaginal Candidiasis patients. 130 samples (100 from patients and 30 from non infected women) were collected and cultured on biological media. Identifying the yeasts, initially some phenotypic experiments were carried out such as germ tube, from motion of pseudohyphae and clamydospores in CMA+TW80 medium, API20 candida and CHROMagar Candida. Genomic DNA of all species were extracted and analyzed with PCR and subsequent Polymerase Chain Reaction - Restriction Fragments Length Polymorphism (PCR-RFLP) methods. Frequency of C. albicans, C. krusei, C. tropicalis , C.
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