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.
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New metal complexes of some transition metal ions Co(II), Cu(II) , Cd(II) and Zn(II) were prepared by their reaction with previously prepared ligands HLI= (P-methyl anilino) phenyl acetonitrile and HLII = (P-methyl anilino) –P– chloro phenyl acetonitrile . The two ligands were prepared by Strecker’s procedure which includ the reaction of p- toluidine with benzaldehyde and P- chlorobenzaldehyde respectively. Structures were proposed depending on atomic absorption , i.r. and u.v.visible spectra in addition to magnetic susceptibility and electrical conductivity measurements.
The enhancement of ZnSe/Si Heterojunction by adding some elements (V, In and Cu) as impurities is the main goal because they contribute to the manufacturing of renewable energy equipment, such as solar cells. This paper describes the preparation of thin films ZnSe with V, In and Cu doped using thermal evaporation method with a vacuum of 10–5 Torr. The thin film was obtained from this work could be applied in heterojunction solar cell because of several advantages including high absorption coefficient value and direct band gap. The samples prepared on a glass and n-type Si wafer substrate. These films have been annealed for 1 h in 450 K. X-ray diffraction XRD results indicated that ZnSe thin film possesses poly-crystalline structure after
... Show MoreNew metal complexes of some transition metal ions [Fe(III) , Co(II) , Ni(II) and Cu(II)] of two previously prepared ligands HLI=(P-methyl anilino)- P-methoxy phenyl acetonitrile and HLII =(P-methoxy anilino)-P- methoxy phenyl acetonitrile were synthesized. The two ligands were prepared by Strecker's procedure which included the reaction of Pmethoxybenzaldehyde with p-toluidine and P-anisidine respectively. The structures of the new metal complexes were characterized by atomic absorption , i.r and U.V.-visible spectra . Magnetic susceptibilities and conductivity measurements in DMF of metal complexes were also studied. These ligands coordinate as abidentate molecules through nitrogen atoms of ï¡amino group and nitrile group except the
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At thermal energies near stellar conditions, nuclear reactions are sensitive to resonance strengths of the nuclear reaction cross-section. In this paper, the resonance strengths of nuclear reaction were evaluated numerically by means of nuclear reaction rate calculations using a written Matlab code, at the energies of interest in stellar nuclear reactions. The results were compared with standard reaction before and after application of a statistical analyses, to select the best parameters that made theoretical results as close as possible to the standard values. Fitting was made for different temperature ranges up to 10 GK, 0.6 GK and 0.25 GK. The evaluated results showed that as the temperature range becomes narrower, more error is ad
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Fifty snails of Paropeas achatinaceum specimens were collected and classified from four areas in Baghdad-Iraq from the period between June and July, 2017. The snails were divided into two groups (each group contain 25 snails). Two environment conditions were used in this study. Natural environment considered as control and experimental environment contains Citrus sinensis (L.) roots as snail’s source food. The comparison result between snail weights in the nature and experimental environment was not significant (0.497, 95% confidence interval [CI] 0.01209–0.02309). Also, the comparison between snail weights in the nature environment and the food mean weight was significant (0.014, 95% confidence interval [CI] 0.00591-0.04109), while the
... Show MoreIn this study a new composite nano material was prepared and characterized through the polymerization of inter attuplgie layered m-phenylendiamine with p-kresol. The results indicated that the propagated polymer separated the clay aluminosilicate layers as a two dimensional nano-sheets soaked in the prepared polymer matrix with losing the original fibrous structure of Attuplgite clay.
Visible-light photodetectors constructed Fe2O3 were manufactured effectively concluded chemical precipitation technique, films deposited on glass substrate and Si wafer below diverse dopant (0,2,4,6)% of Cl, enhancement in intensity with X-ray diffraction analysis was showed through favored orientation along the (110) plane, the optical measurement presented direct allowed with reduced band gap energies thru variation doping ratio , current–voltage characteristics Fe2O3 /p-Si heterojunction revealed respectable correcting performance in dark, amplified by way of intensity of incident light, moreover good photodetector properties with enhancement in responsivity occurred at wavelength between 400 nm and 470 nm.
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