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 azo Schiff base [Reaction of 4-aminoanypyrine and P-hydroxy acetophenone] and O-Phenylene diamine have been prepared. One azo Schiff base chelate of Co(Il), Ni(II), Cu(II) and Zn(II)ion was also prepared. The chemical frameworks of the azo Schiff base and like elemental analyses (CHN), determinations of molar conductance, 1 H &13C NMR, IR mass and electronic spectroscopy .The elemental analyses exhibited the combination of [L: M] 1:1 ratio. Established on the values IR spectral, it is showed that the azo Schiff base compound acts as neutral hexadentate ligand bonded with the metal ion from two hydroxyl, two azomethine and two azo groups of the azo Schiff base compound in chelation was confirmed by IR , 1Hand 13CNMR spectral outco
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An aromatic ester containing two azo groups namely p-nitro phenyl azo-β-naphthyl-(4'-azobenzoic acid)-4-benzoate was synthesized by esterfiaction of 4,4'-azo dibenzoic acid with p-nitro phenyl azo-β-naphthol. Synthesized ester was characterized by CHN-Elemental analysis, FTIR, 1H NMR and 13C NMR. A modified PVA polymer was obtained by grafting 10 g of PVA-polymer via partial esterification with (2, 3, 4 g) p-nitro phenyl azo-1-naphthyl-4-azobenzoic acid)-4-azo benzoate. Grafting PVA-polymer behaviours was studied, by physical measurements (solubility, swelling), thermal properties (DSC) and tensile.
The multimetric Phytoplankton Index of Biological Integrity (P-IBI) was applied throughout Rostov on Don city (Russia) on 8 Locations in Don River from April – October 2019. The P-IBI is composed from seven metrics: Species Richness Index (SRI), Density of Phytoplankton and total biomass of phytoplankton and Relative Abundance (RA) for blue-green Algae, Green Algae, Bacillariophyceae and Euglenaphyceae Algae. The average P-IBI values fell within the range of (45.09-52.4). Therefore, water throughout the entire study area was characterized by the equally "poor" quality. Negative points of anthropogenic impact detected at the stations are: Above the city of Rostov-on-Don (1 km, higher duct Aksai) was 38.57 i
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Carbon nanospheres (CNSs) were successfully prepared and synthesized by Catalytic Chemical Vapor Deposition (CCVD) by using camphor as carbon source only, over iron Cobalt (Fe-Co) saturated zeolite at temperature between (700 oC and 900 °C), with different concentrations of camphor, and reaction time. The synthesized CNSs were characterized using Scanning Electron Microscopy (SEM), X-ray diffraction spectroscopy (XRD), and Fourier Transform Infrared (FTIR). The carbon spheres in different sizes between 100 nm and 1000 nm were investigated. This work has done by two parts, first preparation of the metallic catalyst and second part formation CNSs by heat treatment.
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Aluminum oxide (ALO) was grafted by acrylic acid monomer (AlO-AM) and then, it was polymerized to produce alumina grafted poly(acrylic acid) (AlO-AP). The prepared AlO-AM and AlO-AP were characterized by Fourier-transform infrared, differential scanning calorimetry , thermogravemetric analyzer and particle size distribution. Adsorption equilibrium isotherms, adsorption kinetics and thermodynamic studies of the batch adsorption process were used to examine the fundamental adsorption properties of phenol (P) and p-chlorophenol (PCP). The experimental equilibrium adsorption data were analyzed by three widely used two-parameters Langmuir, Freundlich and DubininRadushkevich isotherms. The maximum P and PCP adsorption capacities based on t
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Thin films Tin sulfide SnS pure and doped with different ratios of Cu (X=0, 0.01, 0.03 and 0.05) were prepared using thermal evaporation with a vacuum of 4*10-6mbar on two types of substrates n-type Si and glass with (500) nm thickness for solar cell application. X-ray diffraction and AFM analysis were carried out to explain the influence of Cu ratio dopant on structural and morphological properties respectively. SnS phase appeared forming orthorhombic structure with preferred orientation (111), increase the crystallinity degree and surface roughness with increase Cu ratio. UV/Visible measurement revealed the decrease in energy gap from 1.9eV for pure SnS to 1.5 for SnS: Cu (0.05) making these samples suitable f
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The purpose of this paper is to find the best multiplier approximation of unbounded functions in –space by using some discrete linear positive operators. Also we will estimate the degree of the best multiplier approximation in term of modulus of continuity and the averaged modulus.
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A simple, fast, inexpensive and sensitive method has been proposed to screen and optimize experimental factors that effecting the determination of phenylephrine hydrochloride (PHE.HCl) in pure and pharmaceutical formulations. The method is based on the development of brown-colored charge transfer (CT) complex with p-Bromanil (p-Br) in an alkaline medium (pH=9) with 1.07 min after heating at 80 °C. ‘Design of Experiments’ (DOE) employing ‘Central Composite Face Centered Design’ (CCF) and ‘Response Surface Methodology’ (RSM) were applied as an improvement to traditional ‘One Variable at Time’ (OVAT) approach to evaluate the effects of variations in selected factors (volume of 5×10-3 M p-Br, heating time, and temperature) on
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