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.
Lower neck pain is one of the problems facing all ages, especially the elderly, as it revolves around the causes of this pain from many diverse factors. The aim of the research is to use special intense exercise accompanied by intermittent electrical stimulation to get rid of lower neck pain among professors of the College of Science - University of Baghdad for ages. (40-60) years and to identify the extent of the effect. The research assumed the presence of statistically significant differences. The research sample represented professors at the University of Baghdad - College of Science who suffer from continuous pain for the period between (10/15/2023) and (1/15/) 2024) and their number is (5), The researchers used the experimenta
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In this research study the effect of irradiation by (CW) CO2 laser on some optical properties of (Cds) doping by Ni thin films of (1)µm thickness has been prepared by heat evaporation method. (X-Ray) diffraction technique showed the prepared films before and after irradiation are ploy crystalline hexagonal structure, optical properties were include recording of absorbance spectra for prepared films in the range of (400-1000) nm wave lengths, the absorption coefficient and the energy gap were calculated before and after irradiation, finally the irradiation affected (CdS) thin films by changing its color from the Transparent yellow to dark rough yellow and decrease the value absorption coefficient also increase the value of energy gap.
Ultrasonic Extraction method followed by gradient HPLC was carried out for the simultaneous determination of four insecticides are [imidacloprid (Imi), thiamethoxam (Thi), indoxacarb (Ind) and abamectin (Aba)] used to combat the major insect pests in Iraq, whitefly, Dubas Bug, worms fruits as well as to combat the spiders – dream respectively in eco-soil samples. The extraction recovery was in the range of 99.77 to 109.1 %. The dissipation kinetics and residual levels of these insecticides in soil sample was studied under field ecosystem. The half-life of the mix insecticides was determined. The half-life was in range of 0.38 to 4.06 days with the soil samples were brought from the Agricultural Land called Nahrawan located in th
... Show MoreThe current study was conductedas a pot experiment to determine the effect of soil texture on biological nitrogen fixation (BNF) of six most efficient local isolates, specified, of Bradyrhizobium. Cowpea (Vignaunguiculata L.), as a legume host crop, was used as a host crop and 15N dilution analysis was used for accurate determination of the amount of N biologically fixed under experimental parameters specified. Soils used are clay loam, sandy clay loam and sandy loam. Biological Nitrogen Fixation (BNF), in different soil textural classes, was as in the following order: medium texture soil > heavy texture soil > light textured soil. Statistical analysis showed that there is a significant variation in BNF % among six Iraqi isolates in the th
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Phenol is one of the worst-damaging organic pollutants, and it produces a variety of very poisonous organic intermediates, thus it is important to find efficient ways to eliminate it. One of the promising techniques is sonoelectrochemical processing. However, the type of electrodes, removal efficiency, and process cost are the biggest challenges. The main goal of the present study is to investigate the removal of phenol by a sonoelectrochemical process with different anodes, such as graphite, stainless steel, and titanium. The best anode performance was optimized by using the Taguchi approach with an L16 orthogonal array. the degradation of phenol sonoelectrochemically was investigated with three process parameters: current de
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in this work the polymides were prepared as rthemally stable polymers by diffrent ways
Background: The present study aimed to determine the influence of the different types of mouth wash on discoloration of different orthodontic ceramic, sapphire brackets and adhesives. Materials and methods: The sample composed of 120 ceramic brackets and 120 sapphire brackets, the brackets were divided according to bond material into three groups of 40 brackets include unbounded brackets, chemically cured (no-mix) bonded brackets and Light cured bonded brackets all these groups were further subdivided according to mouth wash type into three groups with 10 brackets each which include; Listerine, cetrimide, chlorhexidine 0.2%, and one control group which immersed in artificial saliva; then Staining measurements were performed with UV-Visibl
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During the last decade, there has been a concern about the relation between aluminum residuals in treated water and Alzheimer disease, and more interest has been considered on the development of natural coagulants. The present study aimed to investigate the efficiency of alum as a primary coagulant in conjunction with mallow, Arabic gum and okra as coagulant aids for the treatment of water samples containing synthetic turbidity of kaolin. Jar test experiments were carried out for initial raw water turbidities 100, 200 and 500 (NTU). The optimum doses of alum, mallow, Arabic gum and okra were 20, 2, 1 and 1 mg/L for100 NTU turbidity level, 35, 4, 2 and 3 mg/L , for 200NTU turbidity level and 50, 8, 10 and 8 mg/L for 500 NTU turbidity leve
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