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.
Issam al-Din al-Asfrani's footnote
On the interpretation of the oval
Imam
Issam al-Din Ibrahim Arbashah al-Asfrani
(Th 159 e)
Surah Al-Baqarah (verse 55-911)
Vorwort:
Die Übersetzung gilt in der Vergangenheit als Brücke zwischen verschiedenen Gesellschaften. Sie spielt eine große Rolle im Bereich Kulturaustausch der Länder. Die Araber haben das früh betrachtet, und die Übersetzung als Wissenschaft wird eine der wichtigsten Lehren. Viele griechische Wissenschaften waren durch Übersetzung in den arabischen Ländern bekannt.
In dieser Forschung findet man einen Überblick über die Wichtigkeit der Sprichwörterübersetzung und welche Rolle spielt diese Übersetzung im Z
... Show MoreArts acts to reduce and exclude everything that is not necessary in the delivery of meaning, especially representative performance, which is based on the intensification of the physical and vocal actions, and in drawing the dimensions of the character. And because that, the artistic staff, among others in the ministry of education, are considered the cornerstone, in the development of theatrical activities in schools, this research came to find out the extent to which teachers in primary schools, in secondary schools and artistic supervisors rely on shorthand mechanisms in the representative performance.
The current research relied on the descriptive approach, in analyzing his sample, which was deliberately chosen, Among the most imp
Pregnancy pose an additional burden on the body of the mother so as to meet their needs and the needs of the fetus and the body's need to iron increases excessively during pregnancy and iron is an essential element for the formation of hemoglobin blood Either hemoglobin is the key ingredient for red blood cells which carries oxygen to parts of the body, alas, most of the pregnant women begin their pregnancy inadequate stocks of iron in their bodies, which does not cover their need and requirement of the fetus, especially in the second and third trimesters of pregnancy When you reach the mother to the period in which they did not have the adequate amount of iron to produce hemoglobin become the mother was anemic So emerged the problem of
... Show MoreThe spherical double pole-piece electron lens i§ depend on some
fact0rs : the- minimum va}ue-of projector fo·cal length (Fp)i:J,Iill • the
maximum value of magnetic flux density (Bm) , the total hal[ width
,(W) o'f asyriunetrical clln'e of magnetic field distribution [because there are differe_nt values of bore diameter (D1) • i. &
... Show MoreForward-swept wings were researched and introduced to improve maneuverability, control, and fuel efficiency while reducing drag and they are often used alongside canards, to further enhance their characteristics. In this research, the effects of canard dihedral angles on the wing loading of a forward-swept wing in transonic flow conditions were studied, as the wing loading provides a measure of wing’s efficiency (lift/drag). A generic aircraft model from literatures was selected, simulated, and compared to, using CFD software ANSYS/Fluent where the flow equations were solved to calculate the aerodynamic characteristics. The research was carried at two different Mach numbers, 0.6 and 0.9, for five different canard dihedral angles which tra
... Show MoreThe research includes the synthesis and identification of the mixed ligands complexes of M(II) Ions in general composition [M(Lyn)2(phen)] Where L- lysine (C6H14N2O2) commonly abbreviated (LynH) as a primary ligand and 1,10-phenanthroline(C12H8N2) commonly abbreviated as "phen," as a secondary ligand . The ligands and the metal chlorides were brought in to reaction at room temperature in ethanol as solvent. The reaction required the following molar ratio [(1:1:2) (metal): phen:2 Lyn -] with M(II) ions, were M = Mn(II),Cu(II), Ni(II), Co(II), Fe(II) and Cd(II). Our research also includes studying the bio–activity of the some complexes prepared against pathogenic bacteria Escherichia coli(-),Staphylococcus(-) , Pseudomonas (-), Bacillus (-)
... Show MoreNew Schiff base ligand 2-((4-amino-5-(3, 4, 5-trimethoxybenzyl) pyrimidin- 2-ylimino) (phenyl)methyl)benzoic acid] = [HL] was synthesized using microwave irradiation trimethoprim and 2-benzoyl benzoic acid. Mixed ligand complexes of Mn((ІІ), Co(ІІ), Ni(ІІ), Cu(ІІ), Zn(ІІ) and Cd(ІІ) are reacted in ethanol with Schiff base ligand [HL] and 8-hydroxyquinoline [HQ] then reacted with metal salts in ethanol as a solvent in (1:1:1) ratio. The ligand [HL] is characterized by FTIR, UV-Vis, melting point, elemental microanalysis (C.H.N), 1H-NMR, 13C-NMR, and mass spectra. The mixed ligand complexes are characterized by infrared spectra, electronic spectra, (C.H.N), melting point, atomic absorption, molar conductance and magnetic moment me
... Show MoreL-Phenylalanine amino acid was condensed with 2-hydroxybezaldehyde to give the Schiff base sodium 2-(2-hydroxybenzylideneamino)-3-phenylpropanoate, which was used as a precursor [NaHL]. The precursor was reacted with 1,2-dichloroethane to give the Schiff base sodium 2,2'-(2,2'-(ethane-1,2diylbis(oxy))bis(2,1-phenylene))bis(methan-1-yl-1-ylidene)bis(azan1-yl-1-ylidene)bis(3-phenyl propanoate), which was used as a ligand [Na2L], in complexation with some metal (II) chloride MCl2, where [M= Co(II), Ni(II), Cu(II) and Zn(II)], to give [M(L)] complexes. The [Na2L] ligand and All complexes were characterized by spectroscopic methods, [FTIR, UV-Vis, atomic absorption], melting point, chloride content, conductivity and magnetic susceptibi
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