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.
new six mixed ligand complexes of some transition metal ions Manganese (II), Cobalt(II), Iron (II), Nickel (II) , and non transition metal ion zinc (II) And Cadmium(II) with L-valine (Val H ) as a primary ligand and Saccharin (HSac) as a secondary ligands have been prepared. All the prepared complexes have been characterized by molar conductance, magnetic susceptibility infrared, electronic spectral, Elemental microanalysis (C.H.N) and AA . The complexes with the formulas [M(Val)2(HSac)2] M= Mn (II) , Fe (II) , Co(II) ,Ni(II), Cu (II),Zn(II) and Cd(II) L- Val H= (C5H11NO2) , C7H5NO3S The study shows that these complexes have octahedral geometry; The metal complexes have been screened for their in microbiological activities against bacteria.
... Show MoreIssam 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 MoreNovel bidentate Schiff bases having nitrogen-sulphur donor sequence was synthesized from condensation of racemate camphor, (R)-camphor and (S)-camphor with Methyl hydrazinecarbodithioate (SMDTC). Its metal complexes were also prepared through the reaction of these ligands with silver and bismuth salts. All complexes were characterized by elemental analyses and various physico-chemical techniques. These Schiff bases behaved as uninegatively charged bidentate ligands and coordinated to the metal ions via ?-nitrogen and thiolate sulphur atoms. The NS Schiff bases formed complexes of general formula, [M(NS)2] or [M(NS)2.H2O] where M is BiIII or AgI, the expected geometry is octahedral for Bi(III) complexes while Ag(I) is expected to oxidized t
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In this work , the ligand [N-(4-Methoxybenzoyl amino)-thioxomethyl] Methionine acid has been synthesized by the reaction of 4- Methoxybenzoyl isothiocyanate with methionine acid . The metal complexes were prepared through the reaction of metals chlorides of Co(II) , Ni(II), Cu(II), Zn(II) and Cd(II) in ethanol as solvent . The ligand (MbM) and its metal complexes have been characterized by elemental analysis (CHNS), IR, 1H-13CNMR and UV- Vis spectra, magnetic susceptibility measurements, molar conductivity, melting points and atomic absorption. The metal-ligand ratio was determined by mole ratio method. The suggested structures for the Co(II), Ni(II), Cd(II) and Zn(II) complexes are tetrahedral geometry and the Cu(II) complex
... Show MoreDiabetic kidney disease is an illness of the glomerulus that interferes with the glomerular filtration barrier (GFB), which is worked to enable kidney to selective purification of water and solutes in addition to limiting the movement of large macromolecules such as albumin. In the glomerular endothelium, mesangial cells, foot cells, and the brush border of the proximal tubules, ACE-2 is expressed and that the kidneys represent the highest-expressing region of this enzyme. Thus, the current study aimed to evaluate ACE-2 level in this case compared to healthy condition. The study Conducted with 120 male and female ranging in age (30-65) years old. Ninety patients with type 2 diabetes subdivided into three groups on the basis of A
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