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 increasing use of antiseptic compounds creates selective pressure cause emergence of antiseptic resistance among Staphylococcus aureus .Resistance mechanism of antiseptic is driven mainly by multi drug resistant (MDR) efflux protein.Sixty five isolates of S.aureuswere collected from different clinical sources and subjected to 11 antibiotics most of them are recognized by efflux systems as extruded substrates. Range of efflux activity was estimated using cartwheel method. Simultaneous discrimination of antiseptic coding genes (qacA/B, smr and norA)as well as nuc and mecA genes among multidrug resistantS.aureus(MRSA) isolates was preformed using multiplex PCR assay
... Show More
(6)
(3)
Background and Aim. Coronary artery disease (CAD) is a major risk factor for the progression to heart failure (HF), which is associated with an increase in left ventricular volume (LVV). This study aims to measure ventricular function and myocardial perfusion imaging markers of the left side of the heart, which can be performed with injection of a 99mTc at stress and rest by using single-photonemission-computed-tomography (SPECT). Subject and methods. The study included 121 patients with CAD, comprising 53 females and 68 males with ages between 25 to 88 years and 265 healthy subjects comprising 84 males and 181 females. All patients and healthy subjects volunteered to participate in this study. They were classified according to
... Show MoreMultiple eliminations (de-multiple) are one of seismic processing steps to remove their effects and delineate the correct primary refractors. Using normal move out to flatten primaries is the way to eliminate multiples through transforming these data to frequency-wavenumber domain. The flatten primaries are aligned with zero axis of the frequency-wavenumber domain and any other reflection types (multiples and random noise) are distributed elsewhere. Dip-filter is applied to pass the aligned data and reject others will separate primaries from multiple after transforming the data back from frequency-wavenumber domain to time-distance domain. For that, a suggested name for this technique as normal move out- frequency-wavenumber domain
... Show More
The problem of the study was to identify the possibility of benefiting from the application of the target cost system as a modern cost system to activate the environmental cost management instead of the traditional systems used in the company due to the great transformations witnessed by the business environment in all fields, which have resulted in the search for modern systems to provide more accurate and more appropriate information to reduce Costs, because accurate information makes the company have a complete vision to achieve the company’s goals. To solve this problem, the research was based on the following hypothesis (that the role of the target cost system leads to the activation of environmental cost management). Target c
... Show More
(1)
Laportea aestuans L. (Chew), Commelina virginica (L.) and Sida rhombifolia (L.) are common wild plants used in treating several ailments including diarrhea, dysentery, hernia, oedema, ulcers and many more in traditional African medicine especially, Nigeria. The potentials of Random Amplified polymorphic DNA (RAPD) primers in delimiting intra-specific variation in L. aestuans, C. virginica and S. rhombifolia was assessed using three RAPD primers. Plant and soil samples were collected from 19 local government areas in Lagos State and assessed for genetic and biochemical relationships. A total of 56 bands were produced of which 44 were polymorphic. Maximum number of bands (21) was produced by OPY
... Show More
From September 2002 to August 2003 monthly samples of fish were collected from two stations at the area of study. The results of the present study showed that the sex-ratio (male: female) was 1:0.95. Sexual maturity was reached by all fishes above 28 cm in total length , the smallest mature male was 21.3 cm in total length and body weight 164 gm. While the smallest mature female was 21.5 cm in T.L. and body weight 155 gm. The mature male and female were in the second year of their ages. The breeding season extended from the end of February until the end of June and another season started from Se
... Show MoreNew derivatives of thiosemicarbazide were synthesized by reaction of different aromatic aldehydes and ketones with thiosemicarbazide to give schiff-bases 1(a-d) . schiff-bases have been used for synthesized the thioimidazolidine 2(a-d) by reaction of schiff-bases with ethyl chloroacetatein in presence of anhydrous sodium acetate that transformed part of it in to Beta-lactam 3(a-b) compounds with phenyl acetic acid and thionyl chloride , The compounds 4(a-b) came from the reactor of 4-bromobenzaldehyde with compounds 2(a-b) , as well as reaction of compounds 2(b-d) with methyl iodide and anhydrous potassium carbonate to give 5 (b-d) , then added hydrazine hydrate formed 6(b-d) , then
... Show MoreThe research aimed to achieve many objectives represented in two variables, which are the impacted factors and the aggregate planning alternatives of workforce in Educational Al- yarmouk Hospital , This research started from a problem focused on finding solutions to the demand’s fluctuation or the energy limitation while the study importance is emerged from diagnosis the suitable strategy and adopt the suitable alternatives due to their importance in meeting the demand for the health service submitted by the hospital .This study based on choosing assumptions of connection relationship and the impact among the mentioned variables in the(surgery and internal diseases) departments. The research is dependent on ch
... Show More
The present study was implemented in the period from January to December 2017, to assess the assemblage of fish, with the effects of some environmental factors and knowledge the impacts of annual periodic fluctuations between drowning and drought on the abundance and size-spectrum on the fish community in Al-Cibyaish marsh. Water temperature ranged between 13 ͦ C in January to 35 ͦ C in July, salinity from 2.90 PSU (Practical salinity unite) in February to 4.14 PSU in August. Hydrogen ion ranged between 7.60 in July to 8.30 in February. The present study appears contribution of environmental variables in the distribution, widespread and occurrence of fish assemblage in the Al-Chibyaish marsh. A total of 3294 specimens were collected re
... Show More