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 latest decades, genetic methods have developed into a potent tool in a number of life-attaching applications. In research looking at demographic genetic diversity, QTL detection, marker-assisted selection, and food traceability, DNA-based technologies like PCR are being employed more and more. These approaches call for extraction procedures that provide efficient nucleic acid extraction and the elimination of PCR inhibitors. The first and most important stage in molecular biology is the extraction of DNA from cells. For a molecular scientist, the high quality and integrity of the isolated DNA as well as the extraction method's ease of use and affordability are crucial factors. The present study was designed to establish a simple, fast
... Show More
The methods used by the print media (press) is varied in conveying its messages and its orientations to the readers. But language takes the leading method among these methods, or a real competitor - so far - due to the characteristics and advantages of languages, including: ease, abbreviation, and development, etc.
In the midst of such events, political tensions, and what they carry of the global developments, and among which was the most important the fall of the former Iraqi regime in the spring of 2003, the press had the greatest share, and a large portion on the level of monitoring, analyzing, and interpreting the various consequences of the event. The interpreting of the news varies according to the evolving political trends
... Show More
This study focused on the synthesis of chitosan-alginate (CH-ALg) nanoparticles by ionotropic gelation technique using sodium alginate and calcium chloride. The particle size of the synthesized nanoparticles was confirmed by atomic force microscope (AFM) and it was 61.9 nm. While the nature of functional groups present in chitosan nanoparticles was determined by FT-IR analysis. The antibacterial activity of chitosan-alginate was tested against multidrug resistance (MDR) gram- positive (Enterococcus faecalis) and gram-negative (Proteus mirabilis) bacteria. The results showed a significant effect against MDR isolates. The nanoparticles were loaded with the antibiotic doxycycline in order to improv
... Show More
(20)
(6)
The people lived under Mamluk rule, distress, poverty, famines, oppression of princes, rulers, And their domination and he always wished for a just ruler to relieve his misery, and remove the injustice
from him, so they found in Al-Nasser Mohammed tend to establish justice.
When Al-Nasser ascended the throne of the Sultanate, there was a rise or fall in prices, so he pursued Prices will end and punish those
who come out for it. And you talk about this search for a relationship
Sultan Al-Nasser with the poor classes in society and his keenness to pursue their affairs was compassionate On them, mer
... Show MoreObjective: The descriptive study was used to evaluate nursing staff performance in cardiac care units at teaching
and non teaching hospitals in kirkuk city: A comparative study.
Methodology: A descriptive study was used to evaluate nursing staff performance in cardiac care units. The study
was conducted from December 29th
, 2013 up to the 27th of Apr. 2014. A non-probability (purposive) sample of
(44) nurses who work in cardiac care unit at Azady teaching Hospital and Kirkuk general Hospital was evaluated by
a questionnaire which consisted of two parts; the first part is concerned with the demographic characteristics of
the nurses and the second part concerned Observation check list for evaluation nursing staff Perfo
Inspite of the renovation and development that occurred on the
mathematics curricula and its teaching styles (methods), the teaching methods and the evaluation styles that the teachers of the country
follow are still traditionaL It depends on the normal distribution approach and the principle of individual differences among students in
addition the traditional tests that are used to evaluate student achievement are built on standard-referenced system. These types of tests focus on comparing the student's performance with his peers'
performance. The limitary of this type of evaluation in diagnosing the
students' acquisition of the stu
... Show MoreBackground: The immunogenetic predisposition
may be considered as an important factor for the
development of Type 1 Diabetes Mellitus (T1DM)
in association with the HLA antigens.
Objective:This study was designed to investigate
the role of HLA-class II antigens in the etiology of
type T1DM and in prediction of this disease in
siblings, and its effect on expression of glutamic
acid decarboxylase autoantibodies (GADA).
methods:Sixty children who were newly diagnosed
type 1 diabetes (diagnosed less than five months)
were selected. Their age ranged from 3-17 years.
Another 50 healthy siblings were available for this
study, their ages range from 3-16 years. Eighty
apparently healthy control subjects,
Higher education is important because it creates and develops human capital and provides qualified human cadres, which requires restructuring government spending so that an increase in funding allocated to education is brought about. During the period 1990-2020, government spending was weak on educational institutions in Iraq, which led to a decline in The role of these institutions in the economic development of the country. The highest percentage of spending on higher education of GDP was 0.47% in 2007 and the lowest was 0.01% in 2005. The number of public universities reached 35, and the number of private universities and colleges reached 64 universities and private colleges in 2020. This was accompanied by an increase in the number of s
... Show MoreThis research concerns the fact of the school garden and how can we tackle this issue. The research starts with a question forwarded to those who are interested in the ministry of education matters; the question is that how is the extent of interest in the school garden project? And how it is activated in the Iraqi Educational Institution program? In addition, the analysis reveals the importance of the school garden since we, as teachers and students, suffer from seeing the view of the trashes, the wastes of school furniture, the stinking water and the weeds and how it is accumulated in the back yard of the school. To add fuel to the fire, the increase in number of the students; year after year. This increase leads to adding more classes
... Show MoreCommunities seek to achieve the economic growth through the optimal use of resources. The human resource is considered the most important of those resources where the insurance institutions take the larger role in the protection of this resource and reducing the impact caused by dangers realization that endures. The general Iraqi insurance company is considered the leading in the field of life insurance since it was founded, and until now.
This research is based on an analyzing the relation between premiums and compensations of life insurance, for individual and the group insurance, and a reality of the
... Show More