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Catalytic Hydrogenation of <i>p</i>-Chloronitrobenzene to <i>p</i>-Chloroaniline Mediated by γ-Mo<sub>2</sub>N
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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
Thu Jan 30 2020
Journal Name
Journal Of Engineering
Influence of Additives on Permanent Deformation and Resilient Modulus of Recycled Asphalt Concrete
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Tests were performed on asphalt concrete specimens with (101.6 mm in diameter and 101.6 mm in height), and the results were implemented for calculating permanent deformation and resilient modulus under repeated compressive stress with different levels of stresses (0.068, 0.138 and 0.206) MPa at 40 ºC. Two types of additives namely (carbon black-asphalt) and (SBR-asphalt) were tried as rejuvenators with three percentages of (0.5, 1 and 1.5) % by weight of asphalt cement along with two ratios of AC (1 and 2) % have been implemented as rejuvenator and blended with the reclaimed asphalt concrete. Aged materials were obtained from the site. 100% Reclaimed Asphalt Pavement material from the reclaimed mixture is implemented. A

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Publication Date
Thu Jan 31 2019
Journal Name
Journal Of The College Of Education For Women
Geographical distribution efficiency of the civil defense centers in the city of Baghdad
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The city suffers from the weakness of the civil defense to provide services where there are clusters of residential Guy covered services for that requires the study of the geographic distribution of the civil defense centers in Baghdad care great because they take care of Protect the population and their own property and protect state institutions. Through a review of the problems faced it is expected that this study will help decision-makers to take appropriate steps to develop this service core

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Publication Date
Fri Mar 15 2019
Journal Name
Journal Of Baghdad College Of Dentistry
Oral health knowledge and practices of women attending dental clinics of Baghdad University
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Background: Knowledge is considered to be essential for developing healthy practices and preventing the main oral diseases. In some developing countries, women were at higher risk to develop these diseases. This study was conducted to evaluate women’s dental knowledge and practices through a specific questionnaire and the relationship with patient’s educational level and the number of their children. Subjects and method: Women, aged from 25-35 years old, were selected to participate in the current study. They were attending dental clinics in the teaching hospital of Baghdad University. Each participant was instructed to answer questionnaire sheet which is previously prepared in Arabic language by the authors. The total numb

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Publication Date
Thu Dec 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Point of Care testing: The future of periodontal dis-ease diagnosis and monitoring
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Manual probing and periodontal charting are the gold standard for periodontal diagnosis that have been used in practice over a century. These methods are affordable and reliable but they are associated with some drawbacks that cannot be avoided. Among these issues is their reliance on operator’s skills, time-consuming and tedious procedure, lack sensitivity especially in cases of early bone loss, and causing discomfort to the patient. Availability of a wide range of biomarkers in the oral biofluids, dental biofilm, and tissues that potentially reflect the periodontal health and disease accurately encouraged their use as predictive/diagnostic/monitoring tools. Analysing biomarkers during care-giving to the patient using chairside kits i

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Publication Date
Sun Jun 20 2021
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
MULTIVARIATE ANALYSIS OF THE STEM ANATOMICAL CHARACTERS OF TERMINALIA L. (COMBRETACEAE) IN EGYPT
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A comparative investigation of the anatomical characters through a microscopical examination of the prepared transverse sections of the stem was carried out. Six plates with 32 photomicrographs were provided to convincingly show the considerable variations of anatomical characters within the nine examined species. The matrix of 18 anatomical characters which included nine quantitative and nine qualitative was applied for the clustering analysis (CA) followed by the principal component analysis (PCA) using the Multivariate Analysis of Ecological Data, PC-ORD.
The results exhibited significant variations among the species resulting in the construction of an artificial key; this key accurately represents a sufficient tool to display the

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Publication Date
Sat Jun 30 2012
Journal Name
Al-kindy College Medical Journal
Correlation of Concentrations of Certain Trace Elements in Normal and Diseased Human Tissues
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Background Over the past decade there has been a growing awareness of, and interest in, the trace element concentration differences between normal and diseased tissues. Significant changes in tissue concentrations of Zinc (Zn) and Copper (Cu) have been previously reported in inflammation and cancer of certain human tissues.
Aim:(1)To correlate between Zn and Cu concentrations and the histological picture of normal and certain inflamed human tissues, namely the gall bladder (GB) the vermiform appendix (VA), visceral adipose tissue (VAT) and subcutaneous adipose tissue (SAT). (2) to detect whether there is a difference in the above-mentioned parameters between VAT and SAT. (3) to obtain recordings for trace element levels in human tissu

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Publication Date
Fri Nov 24 2023
Journal Name
Iraqi Journal Of Science
The Effect of North Refineries Company on Soil pollution of Baiji City-Iraq
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The average concentrations of heavy metals (Pb, Co, Ni, Cr, Cd and Zn) in soil of North Refineries Company (NRC) at Baiji and around were determined in 29 selected locations using GPS. The pickings up of samples were carried out in three periods in 2012 in January, March and July. The concentration levels of determined heavy metals shows values within or lower than many researchers.
The model of cumulative effect of the heavy metals, which was determined by GIS for the triple sampling periods show distribution of concentration towards wind directions and away from the site of NRC e.g. SE direction. This indicates the meteorological conditions represented by the wind direction and the rainfall, which plays an important role in distribu

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Publication Date
Fri Dec 15 2023
Journal Name
Bionatura
Evaluation of the quality of potable water in Al-Rusafa side, Baghdad, Iraq
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Safe drinking water is essential for the present and future generations' health. This study aims to assess drinking water quality in Baghdad's Al-Rusafa neighborhood. Water samples were taken from 32 neighborhoods on this side. The quality of the examined potable water samples differed depending on the water source. This investigation's pH, chlorine, EC, TDS, TSS, Cd, and Pb levels were below acceptable ranges. TDS levels in Al-Mada'in are more significant than acceptable (>600ppm) water levels. Bacteria have polluted six communities (Shigella, Salmonella, Escherichia coli, and Klebsiella). Bacterial quality of drinking water and gram-negative bacteria resistant to chlorine in Baghdad's municipal water supply. Regarding pH, the w

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Publication Date
Mon Feb 01 2016
Journal Name
Journal Of Engineering
Effect of Transverse Internal Ribs on Shear Strength Evaluation of Hollow RC Beams
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This paper is devoted to investigate experimentally and theoretically the structural behavior of reinforced concrete hollow beams which have internal transverse ribs under effect of shear. The number of the internal ribs is the major variable adopted in this research, while, the other variables are kept constant for all tested specimens. The experimental part includes poured and test of four (200x300x1200mm) beam specimens, three of these specimens were hollow with different locations of internal ribs and one of them was solid. The experimental results indicated that the shear strength are increased (33%) to (60%) for beams containing internal ribs in comparison with reference beam. Also, the change of beam state from ho

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Publication Date
Wed Jun 01 2022
Journal Name
Political Sciences Journal
The Role of Association of Southeast Asian Nations (Asean) in Achieving Regional Security
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The organizational structure of relations between states is among the main features that distinguished the twentieth century as the era of international organization, especially after the increase in the number of political units after World War II in which regionalism was crystallized as a phenomenon. It is not modern, as there are many blocs such as the European Union that have developed in it, the idea of ​​regional bloc is prominent, especially in Europe, as it emerged after a controversy revolved around what was called globalism in the face of Globalism vs. Regionalism. Regional, as the proponents of the global orientation saw the establishment of a global organization that includes all countries, as the best way to achieve inte

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