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.
In this paper, some series of new complexes of Mn(II), Co(II), Ni (II) Cu(II) and Hg(II) are prepared from the Schiff bases (L1,L2). (L1) derived from 4-aminoantipyrine and O-phenylene dia mine then (L2) derived from (L1) and 2-benzoyl benzoic acid. Structural features are obtained from their elemental microanalyses, molar conductance, IR, UV–Vis, 1H, 13CNMR spectra and magnetic susceptibility. The magnetic susceptibility and UV–Vis, IR spectral data of the ligand (L1) complexes get square–planar and tetrahedral geometries and the complexes oflig and (L2) get an octahedral geometry. Antimicrobial examinations show good results in the sharing complexes.
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Al-Qudis power plant was chosen, as one of the power stations of Baghdad, to investigate the effects of Cadmium that emitted from combustion of crude oil in that power plant on the workers' glutathione serum level. Air samples were taken seasonally during August 2011- July 2012 from four sites at Al- Qudis power plant which are oil treatment unit 1(site 1), oil treatment 2 (site2), pre –chimney 1(site 3) and pre-chimney 2 (site 4), to measure levels of heavy metal (cadmium) under study. Blood samples were collected from the workers to estimate the heavy metal Cadmium. Air cadmium levels during summer (August and September) were varied from 6.26 ± 0.6 μg/m3 at site 1 to 6.89 ± 0.67 μg/m3 at site 3, while in spring (end of March, and
... Show MoreIn this study, the stresses and displacement around a tunnel opening under water body in Baghdad city, middle of Iraq, during excavation and lining are discussed. For this purpose, the finite element method (FEM) was adopted as an effective approach to analyze the problem using (SIGMA/W) program. The research includes the study of the behavior of soil due to excavation of a tunnel by calculating the displacements and stresses in three positions of the tunnel (crown, wall, and invert) during the various stages of construction. The surface settlement is also studied. The finite element analyses were carried out Using (Elastic- plastic) and (linear elastic) models for the soil and the concrete liner respectively.
Abstract:
Objective: The study’s aim to evaluate the effectiveness of instructional program about healthy lifestyle on patients’ attitudes after undergoing percutaneous coronary intervention.
Methodology: Quasi-experimental design/ has been utilized for the current study starting from December 2018 to March 2020 to achieve the objectives of the study. Non-probability (purposive) sample of 60 patients was divided into intervention and control groups. Data were analyzed by the application of descriptive and inferential statistical methods.
Results: findings reported that before intervention both study and control groups demonstrated low total mean of score relat
... Show MoreThis research paper studies the alienation of the intellectuals in the modern novel through the study of two alienated characters, John Marcher in Henry James's The Beast in the Jungle, and Mr. Duffy in James's Joyce's "A Painful Case." As a result of the complexity of life in the industrial societies, the individuals, especially the intellectual ones, feel themselves unable to integrate into social life; they fear society and feel that it endangers their individuality and independence. Thus, these characters live on the fringe of the societ
... Show MoreThe research aims to develop alternatives to transportation at the entrance to the Educational City (University of Baghdad) during the morning and evening peaks, which result from of the traffic congestion at the entrances to the educational city (the University of Baghdad), and affects the emotional, functional, and social performance of the whole city, and leads to hotbeds of confluence and congestion at the entrances in the morning and evening peaks. This movement was measured on the ground for pedestrians and vehicles. Some criteria were adopted to determine the density of road length to the area and density of roads for the number of users and the rate of the area served by roads. The research reviews the experiences of some
... Show MoreBackground: Dental implants act as infrastructure for fixed restoration to look like as a natural tooth. Osseointegration is a biological events and considered as a base for success of dental implant. The aim of this study is to evaluate the bond strength between bone and Ti implant coated with mixture of nano hydroxyapatite-chitosan-collagen compared with Ti implants coated with nano hydroxyapatite implanted in rabbit tibia, after different period of implantation time (two and six weeks) by torque removal test. Material and methods: 36 screws of commercially pure titanium; 8mm in length and 3mm diameter , 18 screws coated with mixture of nano hydroxyapatite-chitosan-collagen and18 screws coated with nano hydroxyapatite by dip coating. St
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The paper exposes a discourse taxonomy of language clichéd units in English and Russian, and presents some definitions of what is a cliché as being a semioticform of perceiving language and discourse. Also, it deals with language clichés as being units of structure reflecting a scheme of stereotypical situations of dialogue, whether among individuals of one culture, or in relation to cross-cultural communication. The paper proposes a taxonomy of units in language clichés in English and Russian by tackling clichés of daily use, such as professional, cultural, artistic, and scientific clichés.
Аннотация
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