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Catalytic Hydrogenation of <i>p</i>-Chloronitrobenzene to <i>p</i>-Chloroaniline Mediated by γ-Mo<sub>2</sub>N
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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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Publication Date
Thu Apr 27 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Approximation of Functions in Lp, α (I) (0 < p < 1)
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   In this paper we show that the function , () p fLI α ∈ ,0<p<1 where I=[-1,1] can be approximated by an algebraic polynomial with an error not exceeding , 1 ( , , ) kp ft n Ï• αω      where
,
1 ( , , ) kp ft n ϕ αω is the Ditizian–Totik modules of smoothness of unbounded function in , () p LI

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Publication Date
Tue Jan 01 2019
Journal Name
Indian Journal Of Public Health Research &amp; Development
Antibacterial Activity of <i>Lactobacillus</i> spp. Against <i>Listeria monocytogenes</i>
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Publication Date
Sun Oct 03 2021
Journal Name
Journal Of Interdisciplinary Mathematics
Fibrewise <i>ω</i>-compact and locally <i>ω</i>-compact spaces
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The goal of this article is to construct fibrewise w-compact (resp. locally w-compact) spaces. Some related results and properties of these concepts will be investigated. Furthermore, we investigate various relationships between these concepts and three classes of fibrewise w-separation axioms.

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Publication Date
Tue Dec 08 2020
Journal Name
Acs Infectious Diseases
Antileishmanial Chemotherapy through Clemastine Fumarate Mediated Inhibition of the <i>Leishmania</i> Inositol Phosphorylceramide Synthase
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Publication Date
Mon Apr 18 2022
The modeling techniques of the second‐order correlation function <i>g</i> <sup>(2)</sup> ( <i>τ</i> ) for a quantum emitter
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Publication Date
Sun Sep 01 2024
Journal Name
The Scientific World Journal
Serum Level Alteration of IL‐6, IL‐1<i>β</i>, and IFN‐<i>γ</i> in Groups of Healthy Adults with Oxidative DNA Damage in Najaf Governorate
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Background. Najaf governorate was recorded as one of the most polluted Iraqi governorates with increased cancer, autoimmune, and abortion cases. Study Groups. A total of 88 adult volunteers from three test groups were divided based on their inhabitance in different geographical regions in Najaf governorate. Group 1 (G1; n, 29) inhabitants of Al‐Ansar, Al‐Abbaseyeh, and Al‐Manathera districts, Group 2 (G2; n, 27) inhabitants of 22 different scattered districts of the governorate, Group 3 (G3; n, 32) inhabitants of Kufa city and center districts in the old Najaf city. According to previous author

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Publication Date
Wed Jan 01 2020
Journal Name
Research Journal Of Pharmacy And Technology
<i>Insilico</i> and <i>in vitro</i> Approach for Design, Synthesis, and Anti-proliferative Activity of Novel Derivatives of 5-(4-Aminophenyl)-4-Substituted Phenyl-2, 4-Dihydro-3<i>H</i>-1, 2, 4-Triazole-3-Thione
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Publication Date
Mon May 07 2018
Journal Name
Human And Ecological Risk Assessment: An International Journal
Multi-biomarker responses after exposure to organophosphates chlorpyrifos in the freshwater mussels <i>Unio tigridis</i> and snails <i>Viviparous benglensis</i>
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Publication Date
Wed Nov 17 2021
Journal Name
Infectious Diseases
<i>Candida albicans</i> and Abortion
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An abortion that occurs spontaneously is known as a miscarriage. Various effectors associated with abortion such as Genetic and uterine anomalies, Endocrinopathy, immunological dysfunctions, infectious agents, environmental contaminants, psychogenetic elements, and endometriosis. Maternal infections considered the main reason for pregnancy wastage in females with Bad Obstetric History (BOH). Candida albicans is a dimorphic fungus that can grow as yeast or filamentous cells and considered one of the limited species of the Candida genus that cause humans candidiasis. It is an opportunistic fungus that responsible for mucosal infections in the mouth and genital tract. Excessive growth of C. albicans will follow with Vulvovaginal candid

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Publication Date
Sun Nov 17 2019
Journal Name
Journal Of Interdisciplinary Mathematics
Soft 𝒦(<i>sc</i>)-spaces
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