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.
Background: Coronavirus pandemic (COVID-19) has enormously affected various healthcare services including the one of community pharmacy. The ramifications of these effects on Iraqi community pharmacies and the measures they have taken to tackle the spread of COVID-19 is yet to be explored. In this cross sectional survey, infection control measures by community pharmacies in Sulaimani city/Iraq has been investigated.
Methods: Community pharmacists were randomly allocated to participate in a cross-sectional survey via visiting their pharmacies and filling up the questionnaire form.
Results and discussion:
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The design, synthesis, and characterization of a star shaped 2,4,6-tris-(4`-carboxyphenoxy)-1,3,5-triazine liquid crystalline with columnar discotic mesophase properties establish H-bond interactions with 3,5-dialkoxypyidine were reported. The structures of the synthesized compounds were actually determined by elementary analysis, and FT-IR, ¹HNMR, ¹³CNMR, and mass spectroscopy. The mesomorphic properties of these mesogens were examined using differential scanning calorimetry (DSC) and optical polarizing microscopy (OPM). The synthesized molecules exhibited enantiotropic hexagonal columnar liquid crystal, which depends for the H- bond complex in a 1:3 ratio.
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Background: In the present study used device jet plasma needle with atmospheric pressure which generates non thermal plasma jet to measure treatment potent with plasma against pathogenic bacteria founded in UTI was inactivated with plasma at 10 sec,
Objective:. This work included the application of the plasma produced from the system in the field of bacterial sterilization , where sample of Gram- negative bacteria (Escherichia coli) were exposed to intervals (1-10)second . Midstream Urine samples swabs were obtained from patients with urinary tract infections.
Type of the study: Cross -sectional study.
Methods: The work were used i
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In this study, the response and behavior of machine foundations resting on dry and saturated sand was investigated experimentally. In order to investigate the response of soil and footing to steady state dynamic loading, a physical model was manufactured. The manufactured physical model could be used to simulate steady state harmonic load at different operating frequencies. Total of (84) physical models were performed. The parameters that were taken into considerations include loading frequency, size of footing and different soil conditions. The footing parameters were related to the size of the rectangular footing and depth of embedment. Two sizes of rectangular steel model footing were used (100 200 12.5 mm) and (200 400 5.0 mm).
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The aim of this paper is to present a weak form of -light functions by using -open set which is -light function, and to offer new concepts of disconnected spaces and totally disconnected spaces. The relation between them have been studied. Also, a new form of -totally disconnected and inversely -totally disconnected function have been defined, some examples and facts was submitted.
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The current research aims to: (know the effectiveness of the harvesting strategy in the achievement of the students of the Institute of Fine Arts in environmental art.
- In order to know this effectiveness, the researcher put a main zero hypothesis and derived six sub-hypotheses from it. the usual way; As the research community reached (120) male and female students of the Fine Arts Institutes for the morning study in Baghdad. As for the research sample, it was chosen by the simple random method, and the number was (75) male and female students for the year 2021-2022 AD. The researcher applied a pre-knowledge test for the four groups of research to find out the level of previous experiences of students in the subject of environmen
Stabilization of phenol trapped by agricultural waste: a study of the influence of ambient temperature on the adsorbed phenol
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