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.
Herein, date palm (Phoenix dactylifera) bunch (DPB) waste was transformed into activated carbon (DPAC) adsorbent by using microwaveinduced ZnCl2 activation for 15 min at a power of 600 W. Several analytical methods were used to explain the physicochemical parameters of DPBAC including XRD, pHpzc, BET, SEM–EDX, and FTIR. Afterwards, the adsorptive performance of DPBAC was thoroughly investigated for the removal of two structurally different organic dyes namely methyl violet (MV) and fuchsin basic (FB). The key adsorption parameters, including the dose of DPBAC (A: 0.02–0.06 g), the solution pH (B: 4–10), and the contact time (C: 2–20 min) were statistically optimized using the Box-Behnken design with response surface methodology (RSM
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A simple chemistry method approach was used to synthesise new ligand derivate from L-ascorbic acid and its complexes. All of them were water-soluble and are used quite extensively in the medical and pharmaceutical fields. This study synthesised the new ligand derivative from L-ascorbic acid-base using the following steps: A 5,6-O-isopropylidene-L-ascorbic acid was prepared by reacting dry acetone with L-ascorbic acid followed by reacting it with trichloroacetic acid to yield [chloro(carboxylic)methylidene]-5,6-O-isopropylidene-L-ascorbic acid in the second stage. In the third stage, the derivative was reacted with (methyl(6-methyl-2-pyridylmethyl)amine to create a new ligand (ONMILA). This novel ligand was identified using a number
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Despite Iraq's possession of the energies material, human and agricultural resources and great economic but that contribution of the agricultural sector in the total gross fixed capital formation and gross domestic product in the Iraqi economy remained low and declining continuously since the nineties of the last century, as well as the inability of agricultural production to meet the country's needs of food . The food gap increased strategic food crops until it reached 1049 thousand tons in 2010. On this basis, there is a need to study and analysis the behavior of the function of gross fixed capital format
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Two Schiff bases, namely, 3-(benzylidene amino) -2-thioxo-6-methyl 2,5-dihydropyrimidine-4(3H)-one (LS])and 3-(benzylidene amino)-6-methyl pyrimidine 4(3H, 5H)-dione(LA)as chelating ligands), were used to prepare some complexes of Cr(III), La(III), and Ce(III)] ions. Standard physico-chemical procedures including metal analysis M%, element microanalysis (C.H.N.S) , magnetic susceptibility, conductometric measurements, FT-IR and UV-visible Spectra were used to identify Metal (III) complexes and Schiff bases (LS) and (LA). According to findings, a [Cr(III) complex] showed six coordinated octahedral geometry, while [La(III), and Ce(III) complexes]were structured with coordination number seven. Schiff's bases a
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In present work, new tetra-dentate ligand, titled 3,5-bis ((E)-5-Bromo-2-hydroxy benzylidene amino) benzoic acid (H3L), was prepared via an acid-catalyzed condensation process. New four metallic ligand complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions, were also prepared from the refluxing of equivalent moles. Ligand's structure and its complexes; were confirmed by numerous characterization methods, including Ultraviolet-Visible, Infrared, Mass Spectrometer, 1H and 13C Nuclear Magnetic Resonance spectra, atomic absorption, magnetic moments, and molar conductivity measurements. The results of the spectroscopic analyzes proved that the prepared ligand acts as tetradentate bi-ionic ligand and it was bond
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