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Catalytic Hydrogenation of p-Chloronitrobenzene to p-Chloroaniline Mediated by $γ$-Mo2N
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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.

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Publication Date
Sat Sep 30 2023
Journal Name
Iraqi Journal Of Science
Application of 2D Electrical Resistivity Method for Site Investigation in the State Company for Glass and Refractories in Ar-Ramadi City, Iraq
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      2D Electrical Resistivity has been applied at three selecting areas within the study area using Dipole-dipole and Wenner arrays with an a-spacing of 1 m, and the profile length was 120 m for both. The total data points were 4455 reads for Dipole-dipole, and the total data points for Wenner were 2340 reads, and the depth of each array was 15.4 m and 20.2 m, respectively. The 2D inverse results indicate the resistivity anomalies approximately at depth (2 - 7.8) m formed as a weakness zone lies within the quaternary and Injana Formation deposits and interbedded with secondary gypsum and gypcretes. Additionally, the inverse resistivity distribution model demonstrated that the area is impacted by groundwater that is interaction wit

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Publication Date
Mon Jan 01 2018
Journal Name
Biochemical Cellular Archive
Immunological and molecular detection of herpes simplex virus type 1 and 2 in patients clinically diagnosed with parkinson’s disease and multiple sclerosis
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To determine the relationship between herpes simplex virus 1, 2 and neurological disorders, sixty samples from patients with neurological diseases were collected (40 patients with Multiple sclerosis and 20 patients with Parkinson’s disease) all of whom attended both the Neurological science Hospital as well as the Neuropathology consultation Department in Baghdad Hospital In Iraq. The samples were collected in the time frame between November 2017 and April 2018. The ages of the patients that were investigated were between (17-76) years and compared to a control group consisting of 25 samples collected from apparently healthy individuals. All the studied groups were subjected to the measurement of anti-HSV 1, 2 IgG antibodies by the means

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Economics And Administrative Sciences
A Comparison Between Some Estimator Methods of Linear Regression Model With Auto-Correlated Errors With Application Data for the Wheat in Iraq
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This research a study model of linear regression problem of autocorrelation of random error is spread when a normal distribution as used in linear regression analysis for relationship between variables and through this relationship can predict the value of a variable with the values of other variables, and was comparing methods (method of least squares, method of the average un-weighted, Thiel method and Laplace method) using the mean square error (MSE) boxes and simulation and the study included fore sizes of samples (15, 30, 60, 100). The results showed that the least-squares method is best, applying the fore methods of buckwheat production data and the cultivated area of the provinces of Iraq for years (2010), (2011), (2012),

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Publication Date
Sun Mar 28 2021
Journal Name
Journal Of The College Of Education For Women
The Phenomenon of Phonological Follow in Al-Amali Abi Ali Al-Qali’s Book (seq.356 Hijri): A Phonological Study: هند فاضل عباس
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This research discusses the verbal follow phenomenon in Al-Amali Abi Al-Qali’s book (seq.356 Hijri). It aims to limit the examples of this phenomenon in the book, and  examine it phonologically. Accordingly, the researcher adopted the analaytical descriptive approach, taking into account Al-Rawi’s letter when ordering the verbal follow-based examples, and the order they took in the book in question. The purposes behind this phonological study of verbal follow in Al-Amali’s book are to: reach the sounds which Arabs prefer in the process of following, confirm different beautiful and desirable senses, have easy and speedy pronunciation, maintain harmony between adjacent sounds, count the sounds that occur at the beginning of the

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Publication Date
Tue Jan 09 2018
Journal Name
Iraqi Journal Of Cancer And Medical Genetics
Photodynamic Action of low power He-Ne laser on photosensitized human Hep-2 and AMN3 cell lines with Hematoporphyrin derivative in vitro
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Photodynamic Action (PDA) by using appropriate wavelength of irradiation conjugated with porphyrin derivatives is a powerful mechanism of tumor destruction. Hematoporphyrin derivative has been shown to selectively localize in neoplastic cells and then cause destruction of them by generation of singlet oxygen when activated by low power He-Ne laser. Light which used in this study has been emitting from this laser has a wavelength equal to 632.8 nm (red light). Doses of laser had been varied from 3.6 J/cm2 to 14.4 J/cm2 . The beam of laser adjusted with a modified tissue culture plate. Cell lines had exposed to Hematoporphyrin D (HpD) for 24 hours before Laser exposure, their concentrations were varied from 5 µg/ml to 80 µg/ml. Resu

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Publication Date
Sun May 10 2020
Journal Name
Baghdad Science Journal
Prevalence of Quinolones Resistance Proteins Encoding Genes (qnr genes) and Co-Resistance with β-lactams among Klebsiella pneumoniae Isolates from Iraqi Patients
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This study investigated the prevalence of quinolones resistance proteins encoding genes (qnr genes) and co-resistance for fluoroquinolones and β-lactams among clinical isolates of Klebsiella pneumoniae.  Out of 150 clinical samples, 50 isolates of K. pneumoniae were identified according to morphological and biochemical properties. These isolates were collected from different clinical samples, including 15 (30%) urine, 12 (24%) blood, 9 (18%) sputum, 9 (18%) wound, and 5 (10%) burn. The minimum inhibitory concentrations (MICs) assay revealed that 15 (30%) of isolates were resistant to ciprofloxacin (≥4µg/ml), 11 (22%) of isolates were resistant to levofloxacin (≥8 µg/ml), 21 (42%) of isolates were re

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Publication Date
Sun Oct 21 2018
Journal Name
Al–bahith Al–a'alami
“Usages of the Youth in the Emirati Society for the Dubbed Turkish Series on the Arab Satellite Channels and the Satisfactions Achieved”
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The research topic is summarized in the importance of studying the measuring the extent of the university youth’s exposure in the Emirati Society to those series and the resulting achieved satisfaction. The most important results and recommendations of the study are as follows: a high rate of the respondents’, sample individuals, exposure to the dubbed Turkish series since it is evident that almost three-fourths of the study individuals watch the dubbed Turkish series,.”. The most significant positive aspects of the dubbed Turkish series are: “they focus on the most important tourist attractions in Turkey” and “ improving the audience›s knowledge and information on the traditions of the Turkish society”. The most apparent

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Crossref
Publication Date
Mon Dec 28 2020
Journal Name
Journal Of The College Of Education For Women
The Conflict of Active Regional and International Powers over Nagorny Karabakh Region: وداد حسين خضير علي , و مهيمن عبد الحليم طه الوادي
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      The current study is descriptive; it focuses on studying the contemporary geopolitical problem, and sectarian differences in Caucasus. Nagorno-Karabakh is considered an important disputed region nowadays. Many parties and states participated in this dispute, especially after the conflict had developed into an open war between Armenia and Azerbaijan. Thus, the study aims to examine the causes of the conflict in this region, analyze the international positions on this conflict, and find if Armenia was able to occupy this region. The methodology adopted by the researchers is the functional approach, and the theory of power analysis that Cohen created for analyzing all strengths that drove each of the parties t

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Crossref
Publication Date
Sun Aug 13 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Construction of Complete (k,n)-arcs in the Projective Plane PG(2,11) Over Galois Field GF(11), 3 ï‚£ n ï‚£ 11
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        The purpose of this work is to construct complete (k,n)-arcs in the projective 2-space PG(2,q) over Galois field GF(11) by adding some points of index zero to complete (k,n–1)arcs 3 ï‚£ n ï‚£ 11.         A (k,n)-arcs is a set of k points no n + 1 of which are collinear.         A (k,n)-arcs is complete if it is not contained in a (k + 1,n)-arc

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Publication Date
Sun Mar 18 2018
Journal Name
Https://www.iasj.net/iasj/article/170012#:~:text=al.qadisiya%20journal%20for%20the%20sciences%20of%20physical%20education
The Effect Of Using Two Strategies For Active Learning ( Jigsaw Strategy & Problems Solving) In Learning Some Balanced Beam's Skills In Artistic Gymnastics
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The aim of this study to identify the effect of using two strategies for active learning ( Jigsaw Strategy & Problems Solving) in learning some balanced beam's skills in artistic gymnastics for women , as well as to identify the best of the three methods (jigsaw strategy , problems solving and the traditional method) in learning some skills balance beam , the research has used the experimental methodology, and the subject included the students of the college of Physical Education and Sports Sciences / University of Baghdad / third grade and by the lot was selected (10) students for each group of groups Search three and The statistical package for social sciences (SPSS) was used means, the standard deviation and the (T.test), the one way a n

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