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.
AA wahid, journal mustansiriyah of sports science, 2023
The current research aims to identify the effect of Baska style on students’ achievement and the creative thinking in material rhetoric and the application of students for fifth grade literary. To achieve the study objectives, the researcher has designed an achievement test to measure group of students in the fifth grade literary in material application. The researcher chose a sample of 40 female students from Khansa School for Girls in Baghdad for the academic year (2014 - 2015), he applied the test on an exploratory sample consisted of 30 female students from the research community. The study resulted in being no statistically significant difference at the level of significance (0.05) between the mean scores of the experimental group
... Show MoreOil recovery could be impacted by the relation between vertical permeability (Kv) and horizontal permeability (Kh) (Kv/Kh). 4816 plugs that have been getting hold of 18 wells of Mishrif formation in the West Qurna oilfield were used. Kv/Kh data provided some scatter, but the mean is ~1. Kv/Kh =1 was used for the Petrel model before upscaling according to the heterogeneity of each layer.
Kv/Kh values for Mishrif Formation in West Qurna Oilfield are 0.8 for relatively homogeneous, 0.4 for heterogeneous rock, and 0.1 for cap rocks (CRII).
Eclipse TM was used for reservoir simulation. PVT and SCAL data e
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This study is dedicated to one of the most difficult topics in Russian - this is the science of idioms. A feature of the Russian speech application in recent decades has been the effective change in the lexical composition of the Russian language. This article illustrates the semantic, grammatical and stylistic structural characteristics of the linguistic units that appeared in Russian at the end of the 20th century - the beginning of the twenty-first century. This work defines these terms : terminology, linguistic unity, and terms that are used as synonyms. In this research , we will adhere to the conciliatory view of the problem and include not only the terminology in the language units, but also the terminological compositions, saying
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1-[4-(4-Acetyl-2-hydroxy-phenylazo)-phenyl]-ethanone (L1) and 1-[3-Hydroxy-4(4-nitro-phenylazo)-phenyl]-ethanone (L2) were readied by combination the diazonium salts of amines with 3-hydroxyacetophenone. (C.H.N) analyses, infrared spectra, UV–vis electronic absorption spectra, 1H and 13CNMR spectral mechanisms are use to identified of the ligands. Complexes of Ni+2 and Cu+2 were performed as well depicted. The formation of complexes has been identified by using atomic absorption of flame, elemental analysis, infrared spectra and UV-Vis spectral process as well conductivity and magnetic quantifications. Nature of compounds produced have been studied obeyed the mole ratio and continuous contrast methods, Beer's law followed during a concent
... Show MoreThis research aims to identify and measure the role of TQM in the process of developing the financial performance of Diyala State Company and show the reality and obstacles, after applying the company's management to the requirements of ISO 9001: 2008 and compare it with its performance before applying this standard, The researcher measured the financial performance by conducting financial analysis of the financial statements and conducting a number of interviews at the company's headquarters, Diyala State Company (one of the Iraqi Ministry of Industry and Minerals formations) was sele
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Objective: To determine the effect of instructional program on infertile women's knowledge regarding
diagnostic and therapeutic intervention for infertility.
Methodology: Non-probability (purposive sample) of (100) infertile women, who visit Kamal Al-Samaraee Hospital/
fertility and IVF center. The data are collected through the use of constructed questionnaire, which included:
demographic characteristics, social status, previous medical history, reproductive status, sexual status and questions
regarding women’s knowledge about infertility. Instrument validity and reliability was determined. Data were
collected through the use of questionnaire, the application of the instructional program was done for the study group<