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.
Cetyl trimethyl ammonium bromide (CTAB), was used as surfactant to enhance
the removal of Congo- red (C-R) dye from its solution by employing a wood of
buckthorn tree as a low cost and eco-friendly adsorbent. Different factors affecting
the sorption process like, time of adsorption, wood dose, initial (C-R) concentration
and hydrogen ion concentration have been studied for both adsorbent wood (W) and
modified wood (MW). The suitability of the two isotherm models Langmuir and
frundlich to the equilibrium results was mentioned for the adsorption of (C-R) on
both wood and modified wood. From the value of correlation - factor, frundlich
model give a better fit than Langmuir isotherm model. Thermodynamic function
su
Knowing the Messengers, peace and blessings be upon them, and explaining their obligatory, impossible, and permissible qualities is a legal necessity. It is a rooting of the faith, a means of understanding the Sharia, and a preventer from falling into the scourge of denial and bad manners against them. Therefore, sound belief in their presence is a major reason for the validity of the faith in the aspect of divinity and unseen hearing. Studying the status of prophethood is an urgent necessity in a time in which knowledge is scarce and attachment to the Messenger, may God Almighty’s prayers and peace be upon him, his family, and his companions, is weak, and suspicions and ideas hostile to the faith abound until we begin to hear - unfort
... Show More The current research aims at transforming the concept of implication from the rhetoric into the industrial design in order to have a new term (the design implication) in which the industrial designer takes all or part of another's design to imply his design in it and acknowledge that, and if he did not do so, it would be (design theft) parallel to the literary plagiarism.
In order to show the potentials of the industrial design in the production of new formulations of the industrial products forms, as the design is the carrier of language that addresses the recipients, it is possible to use the implication as a the tool of literature in the design and as a design strategy as it is one of the concepts that takes its course in e
Background: Polishing technique for acrylic resin material have great effect on properties of acrylic material and bacterial colonization such as staphylococcus aurous, which are responsible for many acrylic prosthetic infections such as the commonly ocular infections. Ineffective polishing technique could affect roughness and subsequently porosity of acrylic materials.So, a new effective method for polishing acrylic was used depending on the use of optiglaze coating material. So, this study aimed to evaluate the effect of optiglaze polishing on porosity of acrylic resin material and staphylococcus aurous activity in comparison to conventional polishing technique.
Materials and methods: Specimen(n=120) were prepared :20 spe
... Show More
(1)
The importance of economic and technical feasibility studies include all of the investor, the society, the banks, the project and the government. As it will assist in achieving the optimal use of the available economic incomes on the national level and arranging the projects in priority which participates in achieving the government benefit without wasting the amounts .This is the research goal So, the research covered its theoretical aspect, of SAIs and the economic and technical feasibility studies then the role of the auditors in auditing those studies Then a mechanism was proposed includes a guidebook that provides guidelines for organizing the process of preparing and auditi
... Show MorePresupposition is the background belief that is known by both the speaker and the addressee, it is tied to particular words and aspects of the surface structure that act as linguistic triggers. The present study aims at investigating whether Iraqi fourth -year university students are able to recognize the English presuppositions through the meaning of these linguistic triggers .To fulfil the basic requirements of the study, the researcher has conducted a test . The results of the study have validated the hypothesis of the work and it is found that the linguistic triggers are important tools in recognizing presuppositions.
Background: Temperatures and seasons have been suggested as environmental factors that influence fecundity in mammals. It has been reported that there is a link between human fertility and seasonal changes.
Objectives: The aim of the study was to assess whether the seassonal changes in tempreture, humidity, light intensity and light duration do influence fecundity and reproduction in the study group of Iraqi women who were from Baghdad.
Patients and Methods:This study was conducted on 1638 randomly selected womenn who were from Baghdad city and were normaly delivered at Al- Elwiyah Maternity Teaching Hospital during 2014. A detailed questionnaire form was filled through d
... Show More
The activity of the aqueous extract of Olea europaea was tested at concentrations of 8, 15 or 20 mg/kg of body weight on lipid profile in twenty female local rabbits. These animals were randomly divided into four groups (five animals in each group). Three groups were dosed orally with the concentrations mentioned above, while the last was administered with distilled water and considered as a control group. These animals were orally dosed by aqueous extract using a micropipette for 30 days. The results showed that there was a significant (P<0.05) decrease in cholesterol, triglycerides, low density lipoprotein (LDL-cholesterol), very low density lipoprotein (VLDL-cholesterol) concentrations and atherosclerosis index means for the three trea
... Show More
This study was aimed to develop an optimized Dy determination method using differential pulse voltammetry (DPV). The Plackett-Burman (PB) experimental design was used to select significant factors that affect the electrical current response, which were further optimized using the response surface method-central composite design (RSM-CCD). The type of electrolyte solution and amplitude modulation were found as two most significant factors, among the nine factors tested, which enhance the current response based on PB design. Further optimization using RSM-CCD shows that the optimum values for the tw
... Show More
(4)
(2)
This research examines the future of television work in light of the challenges posed by artificial intelligence (AI). The study aims to explore the impact of AI on the form and content of television messages and identify areas where AI can be employed in television production. This study adopts a future-oriented exploratory approach, utilizing survey methodology. As the research focuses on foresight, the researcher gathers the opinions of AI experts and media specialists through in-depth interviews to obtain data and insights. The researcher selected 30 experts, with 15 experts in AI and 15 experts in media. The study reveals several findings, including the potential use of machine learning, deep learning, and na
... Show More