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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
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
Effect of thickness on the structure, morphology and A.C conductivity of Bi2S3 thin films
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Thin films samples of Bismuth sulfide Bi2S3 had deposited on
glass substrate using thermal evaporation method by chemical
method under vacuum of 10-5 Toor. XRD and AFM were used to
check the structure and morphology of the Bi2S3 thin films. The
results showed that the films with law thickness <700 nm were free
from any diffraction peaks refer to amorphous structure while films
with thickness≥700 nm was polycrystalline. The roughness decreases
while average grain size increases with the increase of thickness. The
A.C conductivity as function of frequency had studied in the
frequency range (50 to 5x106 Hz). The dielectric constant,
polarizability showed significant dependence upon the variation of
thic

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Publication Date
Sat Dec 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
The Role of Personality Characteristics of the Leader in Business Organizations Entrepreneurship (Field Research)
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This research is aiming to find the effective role of the personality characteristics of the Leader in business organization entrepreneurship by studying the effect of the special dimensions of personality characteristics (neuroticism, extraversion, openness, Agreeableness, and conscientiousness) on business organizations entrepreneurship dimensions representing in the two main dimensions (entrepreneurship direction and strategic entrepreneurship) across field study was conducted in thirteen private colleges in Baghdad.

The problem of the research relies in asking the question, is there an effect for Leader personality characteristics on business organizations entrepreneurship. and statistical methods hav

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Publication Date
Sun May 14 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Calculate of the Rate Constant of Electron Transfer in TiO2 – Safranine Dye System
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         A theoretical calculations of the rate constant of electron transfer (ET) in a dye – semiconductor system with variety solvent are applied on system contains safranineT dye with TiO2 in many solvents like water, 1-propanol, Formamide, Acetonitrile and Ethanol.

    A matlap program has been written to evaluate many parameters such that, the solvent reorganization energy, effective free energy, activation free energy, coupling matrix element and the rate constant of electron transfer.

    The results of the rate constant of electron transfer calculated theoretically are in a good agreement with experimental and theoretical value

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Publication Date
Wed Jan 02 2019
Journal Name
Journal Of The College Of Languages (jcl)
"The wisdom of the Abraham son of Izra": "החכמה אצל המשורר אברהם בן עזרא"
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Abraham son of Izra, the poet, the philosopher, the grammarian, and the Turah exegesis, is considered one of the famous poets in the era of Islamic reign in Spain which is called the "Golden Era". He was taught all types of teaching which was rich in Jewish literary products. He learned Arabic and studied Arabic language and literature. He travelled a lot, and made tours within Spanish places, and even reached the North of Africa. He preferred living with Muslim rulers in the south of Spain, like the rest of the Jews who emigrated from the north of Spain to the South in search for freedom and to participate in higher positions of the Islamic Palace. He was influenced by Arabic culture, and even translated "Th

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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
The history of political conflicts in Zimbabwe: The history of political conflicts in Zimbabwe
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Abstract
This research shows the history of political conflicts in Zimbabwe, the
merits of the political struggle for power in this country since the British
colonial period, especially after the British administration announced that
Zimbabwe is a local colony of the British Crown in 1923, as the settlement
process against the wide white deprive local people to own and lease land
and low income, as well as the 1961 Constitution, which granted access to
the white powers in accordance with the authority of the top menu for the
existing lower allocated to blacks.
These events and factors led to a national rejection in Zimbabwe,
which crystallized in the form of parties and political organizations through the

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Publication Date
Wed May 17 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
An FTIR Study of Characterization of Neat and UV Stabilized Nylon 6,6 Polymer Films
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  The work is concerned with the characterization of as cast films of neat and UV-stabilized nylon 6,6 by employing FTIR measurements. Band assignment is made for neat and UVstabilized nylon 6,6 using FTIR spectra confirm their molecular structure. UV-stabilizer added to nylon 6,6 has caused reduction in the absorbance of the vibrational bands and thus stabilizes the behavior of the polymer in the end and uses specially in harsh environment.

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Publication Date
Wed Jan 30 2019
Journal Name
Journal Of The College Of Education For Women
The Culture of mother in the selection clothes of children in the Early Childhood
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Early childhood Is the of the important stages in the life of man and initiated full on others
reliability has been rise in growth toward independence and self-reliance, as is the transition
from the home environment to the kindergarten environment (kindergarten) (4-6) years where
starts in the interaction with the external environment, it is an essential stage in the
construction of sound personal to the child, and choose proper clothes at this age is one of the
important aspects in building the child's personality, as it reflects the clothing behavior and
taste his parents, especially his mother, she is the first responsible for providing clothes for
her children. Children at this stage are dependent the mothers in

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Publication Date
Tue Jan 02 2007
Journal Name
Journal Of The Faculty Of Medicine Baghdad
An evaluation of methods of inducing sputum production in patient with suspected lung cancer
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Background : the major focus of respiratory cytology is the diagnosis of lung cancer , carcinoma of the lung is now reported to be the most commonly diagnosed non- Cutaneous malignancy in the world. Iraq has faced the increase in incidence of this lethal type of cancer. Sputum cytology is a convenient method of screening and diagnosing primary epithelial tumor of the lung which is of many types include fresh smear ,Sacccomanno smear, and mailing container method.
Methods : Sputum cytological study was done on 50 patients suspected to have pulmonary carcinoma prepared by fresh smear method ,Saccomanno method ,and mailing container
method.One, two,or three samples taken from each patient.Slides were prepared

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Publication Date
Wed Jan 01 2020
Journal Name
Biochem. Cell. Arch.
ANATOMICAL AND CHEMICAL STUDY OF ALTHEAE OFFICINALIS L. SPREAD IN THE NORTH OF IRAQ
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Publication Date
Sun Oct 30 2022
Journal Name
Iraqi Journal Of Science
Mineralogy of Recent Sediments of AL-Teeb River Basin East Missan Governorate Southeastern Iraq
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The main aim of this research is to define the mineralogical composition of recent sediments deposited around the Al-Teeb river basin in eastern Missan, trying to determine the provenance or the source of these sediments.

       The study area represents the southeastern edge of the Mesopotamian Plain and is part of it. Quaternary deposits cover most of the area. It is clayey with old sea and river deposits and part of aeolian deposits.

       These sediments cover 95% of the study area, while the older rocks, which date back to the Tertiary (Late Miocene – Pliocene), exposed in the area east and northeast of the Al-Teeb area, made up hills which back to the undifferentiated Pliocene Mukdadiya and Bai-Hassan f

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