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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
Mon Jan 13 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Analyzing the net profitability of total investments using a constructed mathematical model: An applied research at Iraqi Middle East Bank for investment for the financial years 2008-2010
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The trading banks in Iraq invest their funds according to regulations imposed by the Central Bank in Iraq in different financial fields like stock exchanges, acquire stocks as assets that could be sold at any time as well as make loans and contributing in corporations establishment also magnitude foreign capital through direct contacts with foreign exchange markets.

We can summarize the problem of this paper as shortage in mathematical models that used in studying and analyzing these investments and according to this problem we used (a constructed mathematical model ) consists of three major indicators: profitability of total investment assets which is divided into three sub-indicators: owners equity risk indicator, debits risk i

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Publication Date
Tue Feb 26 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Use the Style of the Activity Based Cost time Drivine (TDABC) and its Impact on the Untapped Resources: Empirical study in the General Company for Textile Industries - Wasit
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   The research aims to identify the importance of using the style of the cost on the basis of activity -oriented in time TDABC and its role in determining the cost of products more equitably and thus its impact on the policy of allocation of resources through the reverse of the changes that occur on an ongoing basis in the specification of the products and thus the change in the nature and type of operations . The research was conducted at the General Company for Textile Industries Wasit / knitting socks factory was based on research into the hypothesis main of that ( possible to calculate the cost of activities that cause the production through the time it takes to run these activities can then be re- distributed product cost

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Publication Date
Thu May 28 2020
Journal Name
Iraqi Journal Of Science
Dynamical Analysis Within-Host and Between-Host for HIV\AIDS with the Application of Optimal Control Strategy: Dynamical analysis within-host and between-host for an HIV\AIDS
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The aims of this paper is investigating the spread of AIDS both within-host, through the contact between healthy cells with free virus inside the body, and between-host, through sexual contact among individuals and external sources of infectious. The outbreak of AIDS is described by a mathematical model consisting of two stages. The first stage describes the within-host spread of AIDS and is represented by the first three equations. While the second stage describes the between-host spread of AIDS and represented by the last four equations. The existence, uniqueness and boundedness of the solution of the model are discussed and all possible equilibrium points are determined. The local asymptotic stability (LAS) of the model is studied, wh

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Publication Date
Sun Apr 30 2023
Journal Name
Iraqi Journal Of Science
A new mode for an on-line determination of Pyrocatechol, Resorcinol, and Pyrogallol in pure commercial samples using CFIA with homemade Ayah 3SBGRx3- 3D solar cell microphtometer analyzer.
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A new, simple, accurate, fast and sensitive spectrophotometric method has been
developed for the analysis of Pyrocatechol, Resorcinol, and pyrogallolin pure
commercial samples by continuous flow injection analysis. The method was based on
the oxidation of the organic compounds with Ce(IV)sulfate in acidic medium to
formed a brown colored species which determined using homemade Ayah 3SBGR x3-
3D solar cell flow injection microphotometer. Optimum conditions were obtained
using a high intensity green light emitted diode as an irradiation source
forPyrocatechol, Resorcinol, whileblue light emitted diode as an irradiation source for
pyrogallol. The linear dynamic range for the instrument response versus Pyrocatechol,

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Publication Date
Sun Jun 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Measuring and Analyzing of the Relationship between the Financial Development, Economic growth, and Poverty in Iraq with the Autoregressive Distributed lag Model framework for the period (1980-2010)
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The developed financial system is essential for increasing economic growth and poverty reduction in the world. The financial development helps in poverty reduction indirectly via intermediate channel which is the economic growth. The financial development enhancing economic development through mobilization of savings and channel them to the most efficient uses with higher economic and social returns. In addition, the economic growth reduces the poverty through two channels. The first is direct by increasing the introduction factors held by poor and improve the situations into the sectors and areas where the poor live. The second is indirect through redistribution the realized incomes from the economic growth as well as the realiz

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Publication Date
Mon Apr 01 2013
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Effect of Recruitment Maneuvers on Oxygen Saturation, End Tidal Carbon Dioxide and Lung Mechanics in Pressure Control Ventilation Versus Volume Control Ventilation for Patient Undergoing Laparoscopic Sleeve Gastrectomy
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Background: Atelectasis occurs regularly after induction of general anesthesia in bariatric surgery, persists postoperatively, and may contribute to significant postoperative morbidity. Intraoperative recruitment maneuver improve lung ventilation, oxygenation and lung mechanics.

Objectives: The aim of this study was to compare the effects of recruitment maneuver on oxygen saturation, end tidal carbon dioxide and lung mechanics in two Groups; the volume control group and pressure control group with fixed level of PEEP.

Patient and Method:  Forty patients, BMI >35 kg/ m2, who have no major obstructive or restrictive respiratory disorders where allocated in two group

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Publication Date
Sun Dec 04 2016
Journal Name
Baghdad Science Journal
Synthesis, Characterization, Antimicrobial and Theoretical Studies of V(IV),Fe(III),Co(II),Ni(II), Cu(II), and Zn(II)Complexes with Bidentate (NN) Donar Azo Dye Ligand
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The new 4-[(7-chloro-2,1,3-benzoxadiazole)azo]-4,5-diphenyl imidazole (L) have been synthesized and characterized by micro elemental and thermal analyses as well as 1H.NMR, FT-IR, and UV-Vis spectroscopic techniques. (L) acts as a ligand coordinating with some metal ionsV(IV), Fe(III), Co(II), Ni(II), Cu(II), and Zn(II). Structures of the new compounds were characterized by elemental and thermal analyses as well as FT-IR and UV-Vis Spectra. The magnetic properties and electrical conductivities of metal complexes were also determined. Study of the nature of the complexes formed in ethanol following the mole ratio method.. The work also include a theoretical treatment of the formed complexes in the gas phase, this was done using the (hyperch

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Publication Date
Fri Dec 07 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Effects of Aldosterone, Osteoprotegerin and Fibroblast Growth Factor-23 and Some Biochemical Markers in Chronic Kidney Disease Patients (Stage II-IV) among Patients with or without Cardiovascular Events
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Chronic Kidney Disease (CKD) is a public health problem and many studies support the link between kidney dysfunction and cardiovascular events.  Aldosterone has been shown for decades that a plasma aldosterone concentration is elevated in CKD. Whilst, Osteoprotegerin (OPG), after its capacity to protect bone, also osteoprotegerin is elevated in patients with chronic kidney disease (CKD), where it could predict the deterioration of kidney function, cardiovascular, vascular events and all-cause mortality. On the other hand, fibroblast growth factors (FGFs), in patients with CKD, its levels seem to increase progressively as kidney function worsens. The aim of the present study is to assess the correlations between serum osteoprotegerin

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Publication Date
Fri Oct 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Forecasting the financial failure of Islamic banks using the Altman model, ---- springate model and ---- Sherrod model / an analytical study in Islamic banks listed on the Iraq Stock Exchange
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Profit is a goal sought by all banks because it brings them income and guarantees them survival and continuity, and on the other hand, facing commitments without financial crisis. Hence the idea of research in his quest to build scientific tools and means that can help bank management in particular, investors, lenders and others to predict financial failure and to detect early financial failures. The research has produced a number of conclusions, the most important of which is that all Islamic banks sample a safe case of financial failure under the Altman model, while according to the Springate model all Islamic banks sample a search for a financial failure except the Islamic Bank of Noor Iraq for Investment and Finance )BINI(. A

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Publication Date
Mon Apr 10 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Environment Effects of Fish Cages Farming in the Euphrates River at Mysayyib District on Water Quality at the Farms and at the Myssayyib Water Purification Stations-2013
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    The present study aimed to investigate the effects of cages of fish farming of Mussayyib district,The fish farming have been selected at Euphrates river with in Mussayyib districtBabylon province the area of study extend 3 Km at the river and includes 541 cages in water with in 46 fish farming . Water samples were taken from 3 stations three times within one month for each two of them were taken from two water purification stations in mussayyib ,physical and chemical examination of water quality were taken ,The results for samples from the fish farming indicated that PH and salinity of water within acceptable levels, high proporation of dissolved oxygen and vital oxygen required were very high while the turbidity was more t

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