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.
A small number of researches were done in the design and synthesis of enkephalin analogues that are able to resist degradation effect of proteolytic enzymes with good bioavailability and half-lives.Through studying structure activity relationships we tried to incorporate phthalyl group, tryptophan and lysine amino acids in different positions in the basic backbone structure of the naturally occurring opioid Leu5- and Met5- enkephalin, in the hope that such insertion of these amino acids could induce interesting addition in the biological activity of these analogues with enhancement of their bioavailability, in addition to decrease side effects as addiction liability.
These synthesized peptides are:
Background: Breast cancer is the most common
malignancy affecting females worldwide. The association
of Epstein-Barr virus (EBV) with this cancer is a longstanding
interest to this field.
Aim: to investigate the presence of EBV in breast tumor
tissue in relation to age.
Patients and Methods: Paraffin-embedded tissue blocks
from 45 female patients with breast tumors (ranged in age
from 28 to 85 years) were retrieved. The cases were
grouped into two categories: group (A): included 30 cases
with breast carcinoma and group (B): included 15 cases
with benign breast diseases as a control group .The
expression of EBV protein was examined
immunohistochemically.
Results: Twelve (40%) of the 30 breast canc
This study included the extraction properties of spatial and morphological basins studied using the Soil and Water Assessment Tool (SWAT) model linked to (GIS) to find the amount of sediment and rates of flow that flows into the Haditha reservoir . The aim of this study is determine the amount of sediment coming from the valleys and flowing into the Haditha Dam reservoir for 25 years ago for the period (1985-2010) and its impact on design lifetime of the Haditha Dam reservoir and to determine the best ways to reduce the sediment transport. The result indicated that total amount of sediment coming from all valleys about (2.56 * 106 ton). The maximum annual total sediment load was about (488.22 * 103 ton) in year 1988
... Show MoreThe purposes of study are to measure the perceived competence and the locus of control among sixth-grade students, to identify the statistical differences between the perceived competence and the locus of control among sixth-grade students regarding the variable of gender, achievement, and economical status, and lastly, explore the correlation relationship between perceived competence and locus of control among sixth-grade students, To do this, the researchers have constructed two scales: one to measure the perceived competence based on bandura's theory (social-cognitive theory) which consisted of (26) items and the other to measure the locus of control based on Rotter's theory (social-learning theory) which included (25) items. The samp
... Show MoreBackground: Chronic cough is often the key
symptom not only of chronic pulmonary diseases
but for other important extrapulmonary
pathologies, in particular upper airway and
gastrointestinal diseases.
Objective: This study was designed to
determine the etiology of chronic cough and the
usefulness of the available diagnostic tests in
reaching its causes.
Methods: One hundred patients presenting with
chronic cough at Baghdad Teaching Hospital
Outpatient Clinic were enrolled in this study. The
patients underwent a full clinical interview,
physical examination with indicated diagnostic
test(s) (such as chest x ray, bronchoscope, PFT,
GIT study, sinus X ray or CT).
Results: An etiology of chronic
conversation is an oral skill in which two persons can exchange their ideas, thoughts and opinions to communicate with each other. Learners can work in pairs or groups to practice dialogues chosen by the teacher from their textbook materials or from additional resources. Nowadays, because of Corona virus infection, our college students are taught all the subjects including conversation course either via google classroom platform or any other platforms. Google meet is one of online meetings between the teacher and students, i.e., a video meet in which students and the teacher join the online meetings in a specified time to communicate, express their ideas, thoughts and feelings about what is mentioned above. In this study, the resea
... Show MoreThe grammar structure transforms from its fundamental field to another field that takes new dimensions, and is used in another way in speech that differs from the first one, because the formula basis of the name(Faael) in speech is a (distorted characteristic), and the distorted characteristic indicates the stability and the necessity of the characterized. as this characteristic has changed from its use as a distorted characteristic which was established by the elders. to a use that differs from the first and cannot be overlooked to achieve a new purpose, to be used as plural
Infrastructure, especially wastewater projects, plays an important role in the life of residential communities. Due to the increasing population growth, there is also a significant increase in residential and commercial facilities. This research aims to develop two models for predicting the cost and time of wastewater projects according to independent variables affecting them. These variables have been determined through a questionnaire distributed to 20 projects under construction in Al-Kut City/ Wasit Governorate/Iraq. The researcher used artificial neural network technology to develop the models. The results showed that the coefficient of correlation R between actual and predicted values were 99.4% and 99 %, MAPE was
... Show More
(3)
In this work, the structure properties of nano Lead sulfide PbS thin films are studied. Thin samples were prepared by pulse laser deposition and deposited on glass substrates at wavelength 1064nm wavelength with a various laser energies (200,300,400,500)nm. The study of atomic force microscope (AFM) and X-ray diffraction as well as the effect of changing the laser energy on the structural properties has been studied. It has been observed that the membrane formed is of the polycrystalline type and the predominant phase is the plane (111) and (200). The minimum grain size obtained was 16.5 nm at a laser energy about 200 mJ. The results showed that thin films of average granular sizes (75 nm) could be prepared.As for the optical properties,
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