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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 May 11 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
L- pre-open and L-semi-p-open Sets
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   The purpose of this paper is to study   new  types of open sets in bitopological spaces.    We shall introduce the concepts of  L- pre-open and L-semi-p-open sets

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Publication Date
Wed May 17 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
On Pairwise Semi-p-separation Axioms in Bitopological Spaces
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In this paper, we define a new type of pairwise separation axioms called pairwise semi-p- separation axioms in bitopological spaces, also we study some properties of these spaces and relationships of each one with the ordinary separation axioms in the bitopological spaces.

 

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Publication Date
Wed Oct 20 2021
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Some Results via Gril Semi –p-Open Set
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The significance of the work is to introduce the new class of open sets, which is said Ǥ- -open set with some of properties. Then clarify how to calculate the boundary area for these sets using the upper and lower approximation and obtain the best accuracy.

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Publication Date
Thu Dec 01 2016
Journal Name
International Journal Of Vlsi Design & Communication Systems (vlsics)
SIMULTANEOUS OPTIMIZATION OF STANDBY AND ACTIVE ENERGY FOR SUB THRESHOLD CIRCUITS
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Increased downscaling of CMOS circuits with respect to feature size and threshold voltage has a result of dramatically increasing in leakage current. So, leakage power reduction is an important design issue for active and standby modes as long as the technology scaling increased. In this paper, a simultaneous active and standby energy optimization methodology is proposed for 22 nm sub-threshold CMOS circuits. In the first phase, we investigate the dual threshold voltage design for active energy per cycle minimization. A slack based genetic algorithm is proposed to find the optimal reverse body bias assignment to set of noncritical paths gates to ensure low active energy per cycle with the maximum allowable frequency at the optimal supply vo

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Publication Date
Sat Aug 01 2020
Journal Name
Nanotechnology For Environmental Engineering
Synthesis of Ni@γ-Al2O3@PID\SiW recyclable nanocatalyst and its catalytic reduction and antibacterial activities
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Publication Date
Sat Jul 01 2017
Journal Name
Energy Procedia
HgBa 2 Ca n-1 Cu n O 2n+2+δ Superconducting thin films Prepared by Pulsed Laser Deposition
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Publication Date
Sun Apr 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of Some O-[2-{''2Substituted Aryl (''1,''3,''4 thia diazolyl) ['3,'4-b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime Derivatives.
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In this study new derivatives of O-[2-{''2-Substituted Aryl (''1,''3,''4 thia diazolyl) ['3,'4b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime (6-11) have been synthesized from the starting material p-chloro – E- benzaldoxime 1. Compound 2 was synthesized by the reaction of p-chloro – E- benzaldoxime with ethyl acrylate in basic medium. Refluxing compound 2 with hydrazine hydrate in ethanol absolute afforded 3. Derivative 4 was prepared by the reaction of 3 with carbon disulphide, treated of compound 4 with hydrazine hydrate gave 5. The derivatives (6-11) were prepared by the reaction of 5 with different substitutes of aromatic acids. The structures of these compounds were characterized from their melting points, infra

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Publication Date
Tue Jun 01 2021
Journal Name
Telkomnika (telecommunication Computing Electronics And Control)
An efficient method for stamps recognition using Haar wavelet sub-bands
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Publication Date
Wed Aug 15 2018
Journal Name
Online Journal Of Veterinary Research
Prevalence and type of fungi in milk fromgoats with sub clinical mastitis
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Publication Date
Sun Apr 03 2011
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Abdominal cocoon- A rare of sub acute intestinal obstruction- a case report.
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Abstract

this is a case report of abdominal cocoon also referred to as sclerosing encapsulating peritonities in 32 year-old female patient who presented to us with history of recorrent abdominal pain ,

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