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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Thu Dec 01 2016
Journal Name
Croatian Journal Of Fisheries
Morphometric Characteristics of Catfish<i>Silurus triostegus</i>(Heckel, 1843) from the Tigris and Shatt Al-Arab Rivers, Iraq
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Abstract<p>Thirteen morphometric characters of catfish<italic>Silurus triostegus</italic>were studied from three localities on the Tigris and Shatt al-Arab rivers, Iraq. Monthly samples revealed no significant differences between genders. Positive allometric growths for all morphometric characters studied were observed. This study gives information to fishery biologists about morphometric characters of<italic>S. triostegus</italic>from the Tigris and Shatt al-Arab rivers to assist in planning of conservation strategies for this fish species.</p>
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Publication Date
Tue Dec 11 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Effectiveness of University Leaders' Behavior and the Faculty Members' Motivation towards the Work in the Iraqi Colleges of Nursing
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Objective(s): The present study aims at identifying the Iraqi Colleges of Nursing Deans' leadership
behaviors effectiveness and faculty members' motivation towards work in these colleges.
Methodology: Descriptive design has been used for the sample survey manner, which is the
appropriate approach to the study of social phenomena in the field where provides data on the reality of
these phenomena and relations between the causes and consequences and an analysis of it and perhaps
the factors affecting it and how it appears. The study relies on a questionnaire to collect data from the
participants which is composed of (86) items distributed on three axes: First, the demographic
characteristics which are composed of (8) i

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Publication Date
Wed Aug 30 2023
Journal Name
Al-kindy College Medical Journal
Lack of Association of the HMGA1 Gene Variants with Metabolic Syndrome Risk and Response to Oral Anti-Diabetic Drugs
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Background: Metabolic syndrome (Mets) is partially heritable. High mobility group AT-hook1 (HMGA1), an architectural transcription factor, affects the homeostasis of glucose. The marked inter-individual differences between T

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Publication Date
Sat Dec 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
The Effect of Emotional Intelligence competences and Transformational Leadership on Organizational Performance An Investigation Study at Al-Rafidain Bank
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          The research deal with three variables of exceptional importance to organization business firms. These variables are emotional intelligence, transformational leadership, and organizational performance. The aim of this research is to determine the effect of emotional intelligence and transformational leadership on organizational performance at the banking sector, which is represented by Al-Rafidain Bank. The problem of the research is expressed by many questions related with the nature of the interrelationships and effects among research’s variables. The researcher has depended upon the descriptions - analytical approach. on a random sample of (80 ) managers

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Publication Date
Sun Sep 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
The Economic Conditions of Living in the City of Mosul: Income and Labor Market during the Period 2004-2007
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Abstract

 

This study cares for the economic living conditions in Mosul City. Its importance lies in the critical period that has been covered
(2002-2007), which was dominated by far–reaching events at political economic and social levels.
Among the main results that have been revealed are the following: the rate of economic growth in the City has been the lowest among major urban centers in Iraq. Besides, real income per capita in the City has stayed stagnant during the period of the study. However, the inequality in distribution of income has decreased. The main bulk of the city's population rely on their income from wages and salari

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Publication Date
Thu Nov 19 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
CFD Simulation of Velocity Distribution in a River with a Bend Cross Section and a Cubic Bed Roughness Shape
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Publication Date
Sun Jan 01 2023
Journal Name
International Journal Of Economics And Finance Studies
THE EFFECTS OF NEGATIVE AUDIT AND AUDIT ENVIRONMENT ON THE INTERNAL AUDITOR PERFORMANCE: MEDIATING ROLE OF AUDITING PROCESS INDEPENDENCE
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Publication Date
Sun Oct 01 2017
Journal Name
Journal Of Alloys And Compounds
Probing the effects of thermal treatment on the electronic structure and mechanical properties of Ti-doped ITO thin films
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Publication Date
Sat Oct 01 2011
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of etchant type and the use of silane on the shear bond strength of composite resin to porcelain
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Background: This study was formulated to compare the effect of 5%hydrofluoric acid in comparison to 37%phosphoric acid with and without the application of silane on bond strength of composite to porcelain. Materials and Methods: Specimen preparation was divided in to two phases, metal-disks fabrication (8mm-diameter and 4mm-thickness) and ceramic veneering. Thirty two specimens were prepared, sandblasted with 50 μm aluminum oxide, and divided into four groups of eight samples. Groups I and III were etched with 37%phosphoric acid while groups II and IV were etched with 5%hydrofluoric acid; and groups I and II were silaneted while groups III and IV were not. Heliobond, and resin composite were applied to each specimen using a plastic transpa

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Publication Date
Mon Dec 01 2014
Journal Name
Journal Of Al-nahrain University Science
Synthesis, Spectroscopic and Antibacterial Studies of N(4-amino phenyl)-N- ((pyridine-4-yl)methyl)Benzene-7,4-Diamine Complexes
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