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 study aimed at designing compound exercises using added weight on some skill abilities in youth soccer players aged (17 – 19) years old. The researcher sued the experimental method on (30) players aged (17 – 19) years old from Al Zawraa Sport Club. The subjects were divided into three groups and the training program was applied for (8) weeks with (3) training sessions per week. The data was collected and treated using proper statistical operations to conclude that compound exercises with weights between improved the subjects compared to the groups that did not use the added weights. Finally, the researchers recommended the necessity of using compound exercises using added weights during training sessions for youth soccer pla
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Background: Oral squamous cell carcinoma represents the vast majority of oral cancer it is a common malignant tumor with an increasing incidence. Around the world, the 5 year mortality rate of oral cancer is about 50%. Thus novel biomarkers for early detection oral squamous cell carcinoma are needed. The level of three salivary microRNAs namely hsa-miR-200a, hsa-miR-125a and hsa- miR-93 were measured in saliva of patients with oral squamous cell carcinoma and compared their levels in saliva of healthy control subjects to determine their potential as oral cancer biomarker. Materials and methods: The level of these three microRNAs was measured by using revers transcription, preamplification and quantitative PCR. Results: Only miR-200a presen
... Show MoreA set newly complexes with the general formula [M(L)Cl2] are resulting from the reaction of a new schiff base ligand [Ethyl (6R,7R)-7-((E)-2-((2-ethoxy-2- oxoethoxy)imino)-2-(2-(((E)-4-nitrobenzylidene) amino) thiazol -4- yl) acetamido) -8- oxo -3- vinyl -5- thia -1-aza bicyclo [4. 2.0] oct -2- ene -2- carboxylate] (L). This ligand was derived from the reaction of the two substances 4-nitrobenzaldehyde and precursor (P). Reaction the ligand with metal ions M= Mn(II), Co(II), Ni(II), Cu(II) and Cd(II) afforded new complexes which are characterized by FT-IR and Electronic Spectra. These measurements indicate that the complexes have a tetrahedral geometry. The Penicillin-Binding Protein 3 (PBP3) of Staphylococcus aureus and the target protein
... Show MoreSocial Aspects in the Kingdom of Mali Through Ibn Battuta's book Tuhfat Alnuddar in Garaeb Al Amsar Wa Ajaeb Al Asfar
A simple, rapid and sensitive spectrophotometric method has been proposed for the determination of La (III) using 3-hydroxy -4-(2-hydroxy-phenyl azo) naphthalene -1- sulfonic acid as a chromogenic reagent. This method is based on the formation of a red-pink colored complex, upon the reaction of La(III) with the reagent in an alkaline medium (pH= 9.50), having a maximum absorbance at 459 nm. Beer's law is valid in the concentration range 0.512 µg.ml-1 with a Sandell's sensitivity value of 0.0188 µg.cm-2 and molar absorptivity of 7376.12 L.mol-1.cm-1. The stoichiometric composition of the chelate is 1:3. The effect of the presence of different cations as interferants in the determination of La(III) under the given optimum conditions wer
... Show MoreThe mass collision energy loss (dE/dX), the mass radiative energy loss (Srad/) and the total mass stopping power of electrons in the energy range of 0.01 MeV up to 1000 MeV has been calculated for Lung, Urea and Skin. The results of the present work for the mass collision stopping power of electrons in Lung, Urea and Skin are in excellent agreement with the standard results given by ESTAR program, where the maximum percentage error between the present calculated values and that of ESTAR program in Lung tissue, Urea and Skin tissue is 0.27%, 0.3% and 0.8% respectively. The mass radiative energy loss of electrons in the same energy range is also calculated using a modified equation, and the results are found to be in very good agreem
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This study aimed to identify and describe one of the bacterial feeder nematode Acrobeloides varius Kim, Kim and Park, 2017 (Rhabditida, Cephalobidae), which was isolated from soil samples that were collected from Baghdad, central of Iraq, and was classified using both morphological and molecular criteria. All specimens of A. varius were cultured, identified and described using morphometric criteria. Selected specimens (Zah. IRQ3 OR994579.1 isolate) of this species were characterized by having the body length of the male ranging from (184.94 – 221.72 μm), the body length of the female ranging (507.38 – 521.92 μm) and the body length of the juvenile ranging from (355.53 – 490.35 μm). Selected specimens of this species were m
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