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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 May 15 2025
Journal Name
Chemchemtech
SYNTHESIS, CHARACTERIZATION AND SCREENING OF ANTIMICROBIAL ACTIVITY FOR SOME NEW SCHIFF BASES AND THIAZOLIDINONE DERIVATIVES DERIVED FROM AROMATIC CARBOXYLIC ACID
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In this study, the antimicrobial properties of newly synthesized Schiff bases (4a-4e) and thiazolidinone compounds (5a-5e) generated from 3,5-dinitrobenzoic acid were assessed. These compounds were obtained by reacting 3,5-dinitrobenzoic acid (1) with ethanol in a few drops of concentrated H2SO4 to produce the ester (2). The acid hydrazide (3), which was produced by treating the ester with hydrazine hydrate, reacted with the proper aldehydes, including 4-bromobenzaldehyde, 4-chlorobenzaldehyde, 4-hydroxybenzaldehyde, 4-methoxybenzaldehyde, and 4-hydroxy-3-methoxybenzaldehyde, respectively, to form Schiff bases (4a-4e). The thiazolidinone compounds (5a-5e) were produced by the cyclocondensation reaction of compounds (4a-4e) with thio

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Publication Date
Sat Jun 26 2021
Journal Name
Egyptian Journal Of Chemistry
Preparation and Diagnostics of Schiff Base Complexes and Thermodynamic Study for Adsorption of Cobalt Complex on Iraqi Attapulgite Clay Surface
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Publication Date
Fri Jun 30 2023
Journal Name
Pakistan Heart Journal
Music Medicine Intervention--Based Program for Reducing Pain and Anxiety of Children Undergoing Bone Marrow Aspiration and Lumber Puncture Procedures
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Publication Date
Sun Nov 01 2020
Journal Name
The International Journal Of Oral & Maxillofacial Implants
Early Failure Rate and Associated Risk Factors for Dental Implants Placed With and Without Maxillary Sinus Augmentation: A Retrospective Study
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Publication Date
Fri Jul 29 2022
Journal Name
Journal For Vascular Ultrasound
A Comparative Study of the Right and Left Carotid Arteries in Relation to Age for Patients With Diabetes and Hypertension
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Introduction:

Age, hypertension, and diabetes can cause significant alterations in arterial structure and function, including changes in lumen diameter (LD), intimal-medial thickness (IMT), flow velocities, and arterial compliance. These are also considered risk markers of atherosclerosis and cerebrovascular disease. A difference between right and left carotid artery blood flow and IMT has been reported by some researchers, and a difference in the incidence of nonlacunar stroke has been reported between the right and left brain hemispheres. The aim of this study was to determine whether there are differences between the right and left common carotid arteries and internal carotid arteries in patient

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Publication Date
Thu Dec 31 2020
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
STUDY THE INHIBITION ACTIVITY OF PURIFIED BACTERIOCIN FROM LOCAL ISOLATION Lactococcuslactis ssp. lactisagainst SOME PATHOGENIC BACTERIAL SPECIES ISOLATED FROM CLINICAL SAMPLES: دراسة الفعالية التثبيطية للبكتريوسين المنقى من العزلة المحلية Lactococcuslactis ssp. Lactis تجاه بعض البكتريا الممرضة المعزولة من عينات سريرية
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This study aimed to study the inhibition activity of purified bacteriocin produced from the local isolation Lactococcuslactis ssp. lactis against pathogenic bacteria species isolated from clinical samples in some hospitals Baghdad city. Screening of L. lactis ssp. Lactis and isolated from the intestines fish and raw milk was performed in well diffusion method. The results showed that L. lactis ssp. lactis (Lc4) was the most efficient isolate in producing the bacteriocin as well observed inhibitory activity the increased that companied with the concentration, the concentration of the twice filtrate was better in obtaining higher inhibition diameters compared to the one-fold concentration. The concentrate

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Publication Date
Fri Oct 02 2020
Journal Name
International Development Planning Review
COMPARISON OF THE PERFORMANCE OF THE FOREHANDKICK (STRAIGHT AND ACCOMPANIED BY FORWARD ROTATION) IN TERMS OF ACCURACY AND SPEED AMONG THE PLAYERS OF THE NATIONAL TEAM (ADVANCED CATEGORY) IN TENNIS
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Publication Date
Wed Oct 02 2024
Journal Name
International Development Planning Review
COMPARISON OF THE PERFORMANCE OF THE FOREHANDKICK (STRAIGHT AND ACCOMPANIED BY FORWARD ROTATION) IN TERMS OF ACCURACY AND SPEED AMONG THE PLAYERS OF THE NATIONAL TEAM (ADVANCED CATEGORY) IN TENNIS
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Publication Date
Wed Oct 02 2024
Journal Name
International Development Planning Review
COMPARISON OF THE PERFORMANCE OF THE FOREHANDKICK (STRAIGHT AND ACCOMPANIED BY FORWARD ROTATION) IN TERMS OF ACCURACY AND SPEED AMONG THE PLAYERS OF THE NATIONAL TEAM (ADVANCED CATEGORY) IN TENNIS
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Publication Date
Wed Jun 30 2021
Journal Name
College Of Islamic Sciences
Phonological, dialectical and semantic explanation of the two phenomena of substitution and compulsion in the book of translation Thirty surahs from the Noble Qur’an by Ibn Khallouh d. 370 AH
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This research aims to find out the phonemic, dialect and semantic ailments that were interrogated by the book of the parsing of thirty surahs of the Noble Qur’an by Ibn Khalawiyeh, by examining some phonemic phenomena of Qur’anic expressions and their explanatory relationships that resulted in their occurrence, such as substitution and compression, as the sounds in a word are affected by one another, especially during performance and composition. This influence and influence is the tendency of the human being to the law of ease, facilitation, and the reduction of muscular effort in speech often, all for the purpose of obtaining phonemic harmony for the compound letters; To facilitate pronunciation; And get rid of the muscular effort

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