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.
In the past infectious diseases affected the quality of lifestyle during home confinement. The study conducted examines the influence of home confinement during the COVID-19 pandemic outbreak on lifestyle, mental wellbeing, nutritional status, and sleeping pattern.
An online multicategorical questionnaire was distributed to collect demographic information combined with the following tools: Food Frequency Questionnaire (FFQ), International Physical Activity Questionnaire (IPAQ), WHO-5 wellbeing score, and Pittsburgh Sleep Quality Index (PSQI). A snowball non-discriminate sampling procedure was
Chitinase-3-like 1 protein (YKL-40) is a glycoprotein primarily produced in the arthritic joint and plays a crucial role in inflammatory processes. The aim of the study is to establish the role of YKL-40 as a biomarker for rheumatoid arthritis (RA) compared to proinflammatory biomarkers and disease activity. The study included 58 patients and 18 control. Diseases activity score (DAS-28) and clinical disease activity index (CDAI) were measured. Serum level of YKL-40, tumor necrosis factor-α (TNF-α), interleukin-1B (IL-1β), erythrocyte sedimentation (ESR), rheumatoid factor (RF), C-reactive protein (CRP), and anti-citrullinated protein antibody (ACPA) were assessed. The results showed that the median serum YKL-40 level which was 5.42
... Show MoreThe objective of this study was to investigate the prophylactic roles of human enteric derived Lactobacillus plantarum L1 (Ll) and Lactobacillus paracasei L2 (L2), on EHEC O157:H7 infection in rodent models (In vivo). The Lactobacillus suspensions (L1 and L2) were individually and orally administered to experimental rats at a daily two consecutives of 100 μl (108 CFU/ ml/rat) for up to two weeks. Thereafter, on the 8th day of experiment rats were orally challenged with one dose infection of EHEC (105 CFU/ml/rat). Animals mortality and illness symptoms have been monitored. There was no fatal EHEC infection in rats that had been pre‑colonized with the Lactobacillus strains, while most of EHEC infected rats were died (90%). The
... Show MoreBeing the meeting points of the world different languages and out of a scholarly perspective, comparative literature represents a cultural leap as well as an artistic and intellectual development or a global literary movement of both prose and poetry. Such homogenous literary structure requires a systematic and coherent study of the literary output of the people different cultures and civilizations. It also represents the theoretical approach of the present study that debates a systematic comparison between Ghassan Kanafani’s All That's Left to You and William Faulkner’s. The Sound and the Fury. Within the perspective of the descriptive analysis approach, the present paper discusses th
... Show MoreThe research aimed to identify “The impact of an instructional-learning design based on the brain- compatible model in systemic thinking among first intermediate grade female students in Mathematics”, in the day schools of the second Karkh Educational directorate.In order to achieve the research objective, the following null hypothesis was formulated:There is no statistically significant difference at the significance level (0.05) among the average scores of the experimental group students who will be taught by applying an (instructional- learning) design based to on the brain–compatible model and the average scores of the control group students who will be taught through the traditional method in the systemic thinking test.The resear
... Show MoreThe research aims to identify the effect of the training program that is based on integrating futuristic thinking skills with classroom interaction patterns on mathematics teachers in order to provide their students with creative solution skills. The research sample consisted of 31teachers (15 teachers for the experimental group and 16 for the control groups). The researcher developed a measure for the academic self-efficacy consisting of (39) items. Its validity, reliability, coefficient of difficulty and discriminatory power were estimated. To analyze the findings, the researcher adopted the Mann-Whitney (U) test and the effect size, and the findings were as follows: There is a statistically significant difference at the significance leve
... Show MoreBackground: Complete seal of the root canal system following its chemo-mechanical debridement plays a pivotal role for achieving successful endodontic treatment. This can be established by reducing the gaps between the core filling material and root canal wall. Aim: To assess and compare the dislocation resistance of root canals obturated with GuttaFusion® and TotalFill BC sealer versus single cone obturation technique and TotalFill BC sealer after instrumentation of the canals with WaveOne, ProTaper Next and ProTaper Universal system. Material and Method: Sixty extracted human permanent mandibular premolars were conducted in the current study. The teeth were decorated and left the root with 15mm length; the roots were divided randomly i
... Show MoreIn this work, the preparation of new multidentate Schiff-base lig and and its metal complexes are described. The formation of the lig and{ 2,2`((5-methyl-1,3-phenylene)-bis-(oxy))-bis-N`(E`)-2- hydroxybenzylideneacetohydrazide}[H2L] was prepared from the reaction {2,2-((5-methyl-1,3-phenylene)-bis-(oxy))- di-(acetohydrazide)}[M]precursor and salicylaldehyde in a 1:2 mole ratio, respectively. The reaction of the lig and [H2L] with (Cr+3 , Mn+2 and Fe+2 )metal ions in a 1:2 (L:M) mole ratio. Ligand and complexes were characterised via spectroscopic analyses; [FT-IR, UV-Vis spectroscopy,(C.H.N) microanalysis, chloride content, thermal analysis(TG), electrospray mass, magnetic susceptibility and conductivity measurements. The characterisation d
... Show MoreLaboratory studies were conducted at the biological control unit, college of Agriculture, University of Baghdad to evaluate some biological aspects of the predator Chilocorus bipustulatus (Coleoptera: Coccinellidae), which is considered one of the most important predators on many insect pests, especially the scale insect, Parlatoria blanchardi, (Homoptera: Diaspididae) on date palms. The results showed that biological parameters of the predator were varied according to different degree of temperature. Egg incubation period was significantly different and reached to 7.5 and 5.44 day at 25 and 30°C respectively, Fertility was the same 100% at both temperature degrees. Larval growth periods were 17.41 and 16.12 day as well as the mortality du
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