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 Light and the Dark is the fourth novel in a series written by Charles Percy Snow where it tackles a phase of gifted scholar and remarkable individual Roy Calvert as he search for a source of power and meaning in life to relieve his inner turmoil. The character Roy Calvert is based on Snow's friend, Charles Allbery who exposes the message the character of Roy intends to convey in a certain phase of his life and the prophecy the novel carries amid catastrophe so widespread in the thirties of the twentieth century
Derivatives of Schiff-bases possess a great importance in pharmaceutical chemistry. They can be used for synthesizing different types of bioactive compounds. In this paper, derivatives of new Schiff bases have been synthesized from several serial steps. The acid (I) was synthesized from the reaction of dichloroethanoic acid with 2 moles of p-aminoacetanilide. New acid (I) converted to its ester (II) via the reaction of (I) with dimethyl sulphate in the present of anhydrous of sodium carbonate and dry acetone. Acid hydrazide (III) has been synthesized by adding 80% of hydrazine hydrate to the new ester using ethanol as a solvent. The last step included the preparation of new Schiff-bases (IV-VIII) by the reaction of acid hydrazide with
... Show MoreA simple, precise, and sensitive spectrophotometric method has been established for the analysis of doxycycline. The method includes direct charge transfer complexation of doxycycline withp-Bromanil in acetonitrileto form a colored complex. The intensely colored product formed was quantified based on the absorption band at 377 nm under optimum condition. Beer’s law is obeyed in the concentration range of 1–50 μg.mL-1 with molar absorptivity of 1.5725x104 L.mol-1.cm-1, Sandell's sensitivity index (0.0283) μg.cm-2, detection limit of 0.1064 μg.mL-1, quantification limit 0.3224 μg.mL-1 and association constant of the formed complex (0.75x103). The developed method could find application in routine quality control of doxycycline and has
... Show MoreIn this study, the stress-strength model R = P(Y < X < Z) is discussed as an important parts of reliability system by assuming that the random variables follow Invers Rayleigh Distribution. Some traditional estimation methods are used to estimate the parameters namely; Maximum Likelihood, Moment method, and Uniformly Minimum Variance Unbiased estimator and Shrinkage estimator using three types of shrinkage weight factors. As well as, Monte Carlo simulation are used to compare the estimation methods based on mean squared error criteria.
Structure type and disorder have become important questions in catalyst design, with the most active catalysts often noted to be “disordered” or “amorphous” in nature. To quantify the effects of disorder and structure type systematically, a test set of manganese(III,IV) oxides was developed and their reactivity as oxidants and catalysts tested against three substrates: methylene blue, hydrogen peroxide, and water. We find that disorder destabilizes the materialsthermodynamically, making them stronger chemical oxidantsbut not necessarily better catalysts. For the disproportionation of H2O2 and the oxidative decomposition of methylene blue, MnOx-mediated direct oxidation competes with catalytically mediated oxidation, making the most
... Show MoreThe aim of t his p aper is t o const ruct t he (k,r)-caps in t he p rojective 3-sp ace PG(3,p ) over Galois field GF(4). We found t hat t he maximum comp let e (k,2)-cap which is called an ovaloid, exist s in PG(3,4) when k = 13. Moreover t he maximum (k,3)-cap s, (k,4)-cap s and (k,5)-caps.
In this research, an organobentonite (HDTMA-BT) was prepared by modifying a jordanian bentonite (BT) with hexadecyltrimethylammonium bromide. By means of in situ free radical polymerization in THF with AIBN as the initiator, this organobentonite is used to prepare the polymethylmethacrylate-bentonite (PMA-HDTMA-BT) nanocomposite. Scanning electron microscopy (SEM), x-ray diffraction (XRD), energy dispersive spectrometer (EDS) and Fourier transform infrared (FTIR) spectroscopy were used to characterize both HDTMA-BT and PMA-HDTMA-BT. Those adsorbents were used in a batch process to remove Pb(II), Cr(III) ions, and p-chlorophenol (PCP) from aqueous solution. Investigated factors included adsorbent dosage, initial pH solution, contact time, an
... Show MoreIn the present work, heterojunction diode detectors will be prepared using germanium wafers as a substrate material and 200 nm tin sulfide thickness will be evaporated by using thermal evaporation method as thin film on the substrate. Nd:YAG laser (λ=532 nm) with different energy densities (5.66 J/cm2 and 11.32 J/cm2) is used to diffuse the SnS inside the surface of the germanium samples with 10 laser shots in different environments (vacuum and distilled water). I-V characteristics in the dark illumination, C-V characteristics, transmission measurements, spectral responsivity and quantum efficiency were investigated at 300K. The C-V measurements have shown that the heterojunction were of abrupt type and the maximum value of build-in pot
... Show MoreThe catalytic cracking of three feeds of extract lubricating oil, that produced as a by-product from the process of furfural extraction of lubricating oil base stock in AL-Dura refinery at different operating condition, were carried out at a fixed bed laboratory reactor. The initial boiling point for these feeds was 140 ºC for sample (1), 86 ºC for sample (2) and 80 ºC for sample (3). The catalytic cracking processes were carried out at temperature range 325-400 ºC and initially at atmospheric pressure after 30 minutes over 9.88 % HY-zeolite catalyst load. The comparison between the conversion at different operating conditions of catalytic cracking processes indicates that a high yield was obtained at 375°C, according to gasoline pr
... Show MoreThe association of phytoplasma was investigated in symptomatic tomato (