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 3-aminoacetophenone and 4-aminoantipyrine were used as precursors to prepare new six ligands. The three new ligands (L1,L2 and L3) were synthesis by reacting one mole of 3-aminoacetophenone with one mole of (Acetyl chloride), (benzoyl chloride), (4-methoxybenzoyl chloride) and ammonium thiocyanat in acetone as a solvent, they are:- L1 (AAA) =[N-(3-acetylphenylcarbamothioyl)acetamide] L2 (BAA) =[N-(3-acetylphenylcarbamothioyl)benzamide] L3 (MAA) =[N-(3-acetylphenylcarbamothioyl)-4-methoxy benzamide] Also three new derivatives of 4-aminoantipyrine were synthesis by reacting one mole of 4-aminoantipyrine with one mole of (Acetyl chloride), (benzoyl chloride), (4-methoxybenzoyl chloride) and ammonium thio
... Show MoreBackground. The presence of black triangles around the dental implant-supported prosthesis and the failure to construct adequate papillae around them bothers dental implantologists. Peri-implant surgical soft tissue management will improve esthetics, function, and implant survival. Aim. To compare the effects of rolled and nonrolled U-shaped flaps combined with a temporary crown in enhancing the soft tissue around dental implants. Materials and Methods. Forty patients were included in this study; all patients were operated on by the same maxillofacial surgeon at Al-Iraq specialized dental clinics from January 2019 to January 2020. Patients were divided randomly into two groups: group A: at the second stage of implant surgery, a U-sh
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It was rumored in the grammatical circles that the (short) refrigerant is only a copy of (book) Sibweh, except some of the views that violated it, or some of the evidence that increased it; On the (brief) or not, the researcher has chosen the subject (what is going away and not leave) a field of study of the budget, has come on three demands, the first devoted to the study of the term, and the second to explain the methodology of scientists in the presentation of the topic, and the third was limited to the study of the evidence they invoked .
God grants success
Modeling data acquisition systems (DASs) can support the vehicle industry in the development and design of sophisticated driver assistance systems. Modeling DASs on the basis of multiple criteria is considered as a multicriteria decision-making (MCDM) problem. Although literature reviews have provided models for DASs, the issue of imprecise, unclear, and ambiguous information remains unresolved. Compared with existing MCDM methods, the robustness of the fuzzy decision by opinion score method II (FDOSM II) and fuzzy weighted with zero inconsistency II (FWZIC II) is demonstrated for modeling the DASs. However, these methods are implemented in an intuitionistic fuzzy set environment that restricts the ability of experts to provide mem
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Objective: To assess the Impact of Socio-economic status on age at menarche among secondary school students at
AL-Dora city in Baghdad, Iraq.
Methodology: This is a cross sectional study with multi-stage sampling was carried out during the period from the
3
th of December2013 to 12th of March 2014. The Sample comprised of 1760 girls, 1510 girls from urban area and
250 from rural area was included in the study. In first stage, selection of schools was done, and one class was
selected randomly from each level of Education, The data collection through a special questionnaire which Contain
the age of girl by year, class level, birth order, number of household, number of rooms, residency (urban/rural),
education level
The hazardous metabolic effects of treating schizophrenia patients with olanzapine comprise serotonin 2C receptor (5-HT2C) antagonists. Metabolic side effects of antipsychotic drugs, including lipid abnormalities, disturbed glucose metabolism, and weight gain, can have a major impact on treating psychiatric patients. The intent of this study was to investigate whether there is an associated link between the genetic polymorphism at -759C>T in the promoter region of the 5-hydroxytryptamine 2C receptor (HTR2C) gene and the metabolic syndrome driven by olanzapine in schizophrenia patients. A cross-sectional study that involved fifty hospitalized patients with schizophrenia. The patients were split into two groups (metabolic and non-metab
... Show MoreA phytoremediation experiment was carried out with kerosene as a model for total petroleum hydrocarbons. A constructed wetland of barley was exposed to kerosene pollutants at varying concentrations (1, 2, and 3% v/v) in a subsurface flow (SSF) system. After a period of 42 days of exposure, it was found that the average ability to eliminate kerosene ranged from 56.5% to 61.2%, with the highest removal obtained at a kerosene concentration of 1% v/v. The analysis of kerosene at varying initial concentrations allowed the kinetics of kerosene to be fitted with the Grau model, which was closer than that with the zero order, first order, or second order kinetic models. The experimental study showed that the barley plant designed in a subsu
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