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 problem of finding the cyclic decomposition (c.d.) for the groups ), where prime upper than 9 is determined in this work. Also, we compute the Artin characters (A.ch.) and Artin indicator (A.ind.) for the same groups, we obtain that after computing the conjugacy classes, cyclic subgroups, the ordinary character table (o.ch.ta.) and the rational valued character table for each group.
We demonstrate that the selective hydrogenation of acetylene depends on energy profile of the partial and full hydrogenation routes and the thermodynamic stability of adsorbed C2H2 in comparison to C2H4.
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A total of 65 blood samples (25 culture positive sepsis and 40 culture negative sepsis) from patients with sepsis symptoms who resided in the ICU of Hilla city hospitals, were collected, as well as 25 samples as a control (healthy persons) during a period from January to June 2022. Data was documented at the time of admission to the ICU. Regarding PSN and PCT concentration (P value= 0.001), the control group had a significant difference from both the two patients’ groups (culture positive and negative groups of sepsis). Whereas the difference was not significant for the PTX3 concentration among patients and control (P value = 0.56). Furthermore, PSN and PCT concentrations did not significantly differ between the culture positi
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The aim of this paper is to introduce a new type of proper mappings called semi-p-proper mapping by using semi-p-open sets, which is weaker than the proper mapping. Some properties and characterizations of this type of mappings are given.
Csaszar introduced the concept of generalized topological space and a new open set in a generalized topological space called -preopen in 2002 and 2005, respectively. Definitions of -preinterior and -preclosuer were given. Successively, several studies have appeared to give many generalizations for an open set. The object of our paper is to give a new type of generalization of an open set in a generalized topological space called -semi-p-open set. We present the definition of this set with its equivalent. We give definitions of -semi-p-interior and -semi-p-closure of a set and discuss their properties. Also the properties of -preinterior and -preclosuer are discussed. In addition, we give a new type of continuous function
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The purpose of this paper is to introduce a new type of compact spaces, namely semi-p-compact spaces which are stronger than compact spaces; we give properties and characterizations of semi-p-compact spaces.
The activity ·of adenosine dcaminase enzyn1e· has been investigated in normal and thalassaemic sera. The data obtaiJ1ed were refl cts an elevation of' the enzyme ctivity in thalassaemic samples compared with those of healthy normal objects. The study was carried out with (6.5)PH value and 37C as ma.x.Lmum temperature. This study was comprehensive to the electrophopretic behavior of the hemolysate serum in a step of electrophoresis analysis of the thalassaemic-and normal hemoglobin.
New mixed ligand complexes of some metal ions Zn(II), Cd(II) and Hg(II) were prepared by reacting with mixture of two bidentate ligands [ HL = (P-methyl anilino) –P– chloro phenyl acetonitrile and en = ethylene diamine] in a molar ratio of 1:1:1[ M : HL : en] in ethanol . The ligand HL was previously prepared by Strecker’s procedure which includes the reaction of p- toluidine with P- chlorobenzaldehyde in the presence of KCN in acidic medium. The structures of new compounds were identified by elemental analyses, atomic absorption and thermal analyses TG/DTG in addition to FTIR and U.V-VIS. Spectra. The electrical conductivity measurements of metal complexes were also determined. From the obtained data the octahedral structure was s
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