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.
The Na Bop-Pu Sap Pb-Zn ore bodies represent a typical vein-type lead-zinc deposit situated in the Cho Don area and are currently being extracted for their lead and zinc resources. This deposit is characterized by its significant scale and quality and is considered one of the prominent lead-zinc deposits in the Cho Don area. Despite its significance, this deposit has not received adequate attention, resulting in limited knowledge of its geology, mineralization, and deposit genesis model. To address this knowledge gap, our study utilized several methodologies, including field surveying, ore mineral analysis under a microscope, and S and Pb isotopic geochemistry. By employing these approaches, we were able to obtain specific insights
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Escherichia coli (E. coli) is a frequent gram-negative bacterium that causes nosocomial infections, affecting more than 100 million patients annually worldwide. Bacterial lipopolysaccharide (LPS) from E. coli binds to toll-like receptor 4 (TLR4) and its co-receptor’s cluster of differentiation protein 14 (CD14) and myeloid differentiation factor 2 (MD2), collectively known as the LPS receptor complex. LPCAT2 participates in lipid-raft assembly by phospholipid remodelling. Previous research has proven that LPCAT2 co-localises in lipid rafts with TLR4 and regulates macrophage inflammatory response. However, no published evidence exists of the influence of LPCAT2 on the gene expression of the LPS receptor complex induced by smooth or rough b
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This work involves the preparation of the ligand [KL] :- ÂÂÂÂÂÂ
K[4-(N-(5-methylisoxazol-3-yl) sulfamyl) phenylcarbamodithioate] from the reaction of sulfamethoxazole with Carbon disulfide in the presence of potassium hydroxide under reflux (4 hours) using methanol as asolvent. The prepared ligand was characterized using FT-IR, UV-Vis, 1H,13C–NMR spectroscopy, molar conductivity and melting point, Complexes for the above ligand [KL] with some bivalent transition and non-transition metals (Mn +2, Co+2 , Ni+2 ,
... Show MoreA study was conductedto determine thethe effects of two insect pathogenic fungiMetarhizium anisopliae and Beauvaria bassiana In biological control and comparing, insecticide, Icon, on larva , pupa and adults stage of house fly was tested. The results revealed non-significantly superiority differences in the percentages of cumulative death between the recommended concentration of Icon and the M.anisopliae(2 × 1011), but the results showed, significant difference in accumulation death between M. anisoplia ( 2 × 1011 ) and B. bassiana were found at the same concentration, the accumulation death of M.anisoplia reached to 100, 80, 95% for larval, pupa and stage after 96 hours respectively, com
... Show MorePublic budget is the government's tool in achieving the objectives of economic and social development is the accounting curriculum to estimate state revenues and expenditures for years to come, as well as to have legal status as it is after the adoption of an official statement of government units to spend funds on items planned at the same time is a statement collect resources to finance these appropriations, if the primary objective of the budget initially limited to the achievement of financial and legislative control have evolved this function in the area of public administration turned attention from mere imposition of control over the money, which provides information to assist the Department to utilize available resources and prog
... Show MoreObjective: To identify causes of maternal death in Mizan Aman and Gebretsadik shawo general hospitals
Methodology: A case control study on 595 charts, 119 cases and 476 controls was conducted in Mizan
Aman & Gebretsadik shawo general hospitals. Data was analyzed by STATA 13.1. Propensity score
matching analysis was used to see causes of maternal death.
Results: Hemorrhage were the main direct causes of maternal death which accounts 47.9% (β =0.58
(95% CI (0.28,0.87)) in hospital but when projected to population based the sample (β =0.26 (95% CI
(0.22,0.31)). Followed by infection 36 (25.21%) (β = 0.50 (95% CI (0.08, 0.92)). when projected to
population based the sample PIH 7.6%) is significant cause (β = 0.16
The added value of internal audit greatly contributes to adding value to the institution, but most departments of economic units in Iraq neglected the role of internal audit and the added value that can be achieved by those institutions, since the term added value of internal audit is a relatively vague term from the premise that what cannot be measured is difficult Determine it, and perhaps descriptive standards for it is the extent of compliance with international auditing standards (IIA).
The research aims to study the procedures and results of auditing to verify that they have given an added value to the audit with a positive impact, develop its aspects and research, identify deficiencies for the audi
... Show MoreThis research deals with leverage and its impact on the profitability of Islamic banks in Iraq for the years (2015-2018), the research variables of leverage have been analyzed and measured as an independent variable, profitability as a dependent variable, and the research is based on a main hypothesis: there is a moral relationship of statistical significance. Between leverage and profitability at The Islamic Cooperation Bank for the period (2015-2018). The results of the research showed that there are moral (exorcist) relationships between the ratio of leverage and profitability indicators, as the higher the leverage ratio, the higher the profitability indicators. In addition, The Islamic Cooperation Bank has adopted a conservative poli
... Show MoreThe accuracy of IRI- 2012 and VOACAP models during high solar activity level have been tested to know which of them is more accurate in predicting hourly foF2 values for three Iraqi cities (Baghdad, Mosul and Basrah). The results indicated that the accuracy of them increases for all hours during Spring and Summer and decreases during Winter and Autumn especially at hours near to sunrise; i.e., both of two models have the same accuracy. And that the foF2 values predicted by VOACAP model are higher than that predicted by IRI- 2012 model for all seasons.