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 optimum cultural conditions for garamicidin production by local isolate B.brevis were studied.Best result was obtained when the isolate B.brevis was grown on media composed of 1%glucose as carbon source,1% ammonium chloride as a nitrogen source ,0.5% Dipotassium hydrogen orthophosphate as a phosphate source and after 48 hours of incubation at 30C .Garamicidin has been extracted and purified through acid precipition and then extracted by organic solvent (ether& acetone ).Using HPLC the garamicidin antibiotic showed three types A,B and C garamicidin .
Theoretically, an eight-term chaos system is presented. The effect of changing the initial conditions values on behavior Chen system was studied. The basic dynamical properties of system are analyzed like time series, attractor, FFT spectrum, and bifurcation. Where the system appears steady state behavior at initial condition xi , yi , zi equal (0, 0, 0) respectively and it convert to quasi-chaotic at xi ,yi ,zi equal (-0.1, 0.5,-0.6). Finally, the system become hyper chaotic at xi ,yi ,zi equal(-0.5, 0.5,-0.6 ) that can used it in many applications like secure communication.
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Age and paleoenvironment of part of the Damlouk Member, Ratga Formation from a surface section in the Iraqi Western Desert are investigated. Twenty-nine species of Larger Benthic Foraminifera (LBF) belonging to 13 genera are recognized from the studied section. The LBF assemblage is dominated by the following groups, Nummulites, Alveolina, Rotalia, and Lockhartia. Two species of corals with fragments of bryozoan, red algae and mollusca had also been identified.
The palaeontological investigation aimed at identification of LBF assemblages to evaluate their abundance and distribution with respect to sedimentary environment and to determine its age. Based on the recognized Larger Benthic F
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Ferrites with the formula Cu0.5Ti0.5HoxFe2-xO4 (x= 0 and 0.09) were prepared by standard ceramic method. The powder mixtures were presintered at 900 oC for 5h. The final sintering of the pellets was performed at 1100 oC for 2 hrs. The dielectric properties and AC conductivity were measured at different temperatures over the frequency range 100Hz - 10MHz. The variation in dielectric constant with frequency revealed that dispersion is due to the Maxwell–Wagner type of interfacial polarization in accordance with Koop’s phenomenological theory. This ferrite showed high value of dielectric constant. At low frequencies the dielectric constant and dielectric loss factor was found to decrease with the increase in frequency and Ho addition. T
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The article is devoted to the study of modal framework of the utterance with the semantics of “disappearance” in modern Russian language. The empirical basis of the study was the works of Russian writers, such as M.A. Bulgakov, F.M. Dostoevsky, A.I. Kuprin., L.M. Leonov, B.L. Pasternak, K.G. Paustovsky, L.N. Tolstoy, I.S. Turgenev and others. The author focuses special attention on the role of the modal component in the formation of the sentences and its modal semantics. A lot attention is paid to the analysis of the reasons of productivity / low productivity in the functioning of the temporal forms of the verbs that form these utterances. The nature of the material of study determined the choice of
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The Qazaniyah study included the analysis of 18 wells and 2 springs for the dry period in October 2018 and the wet period in April 2019, including the analysis of physical and chemical properties and the study of heavy elements (Fe, Zn, Cd, Pb, Ni and Cu).The results showed that the water wells and springs for the two periods are highly mineralized and characterized by low alkalinity and very high hardness. Water was fresh in some wells and salty in the others, whereas it was fresh in the springs. Most of the wells had sodium chloride type, except the wells 12, 7, 6, and 5 which were of Calcium chloride type. The springs for both seasons had calcium chloride type. Based on the World Health Organization criteria , all the well
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The current study aimed to assessing the water quality and discussing the hydrochemical characteristics and seasonal variation of surface water on the aspect of metals in Shatt-Al-Hilla, Babil Governorate, Central Iraq. Water samples were collected from eleven sampling sites of Shatt Al-Hila for wet season in March (18/3/2018), and a dry season in July (30/7/2018).
Surface water samples were analyzed for physiochemical parameters such as water temperature pH, EC, TDS, major ions (Ca2+, Mg2+, Na+, K+, SO42-, Cl-, and HCO3-), nutrients (NO3-, and PO43-) for both seasons and DO for one season
... Show MoreThe wide use of pesticides in recent years leads to rapid distribution of these pollutants in the environment (air, water and soil).They were transported by means of air or water to biological ecosystems. They become more toxic through the processes of biological magnification while some of them persist for along period.The aim of this work is to show the negative effect that chemical pesticides causes, and in the same to show their side effect on the environment and health in Iraq. We could conclude that the bad use of these chemicals could cause an urgent impact now or in the future. Governmental offices dealing with these materials should take the right measures to minimize the danger and the misuse of these chemicals by seeking alternat
... Show MoreToday, dimethyl ether (DME) is changing to ordinarily worn as a superb aerosol propellant and refrigerant for its eco-friendly characteristics. Lately, with the development of novel chemical energy in the coal industries, it has become a fascinating field of research as an alternative green fuel for diesel machines due to the high cetane number. The DME synthesis processes include catalytic dehydrating methanol in an adiabatic fixed-bed reactor. In this study, to investigate the chemical conditions of the methanol dehydration reaction, CFD simulations of the adiabatic reactor have been assessed. The advantage of the work is a sensitivity analysis was run to find the effect of pressure, kinetics, and velocity on the reactor performan
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