Preferred Language
Articles
/
4BbLXYcBVTCNdQwC00fT
HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
...Show More Authors

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.

Scopus Crossref
View Publication Preview PDF
Quick Preview PDF
Publication Date
Fri Mar 01 2024
Journal Name
Physical Chemistry Research
Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
...Show More Authors

Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), soft

... Show More
View Publication Preview PDF
Publication Date
Tue Dec 24 2024
Journal Name
Journal Of Baghdad College Of Dentistry
Inhibition of bacterial growth around gutta percha cones by different antimicrobial solutions using antibiotic sensitivity test (An in vitro study)
...Show More Authors

Background: Decontamination of gutta percha cones was important factor for success of root canal treatment. The aim of the present in vitro study was to identify and to compare the antimicrobial effect of following disinfection solutions: 0.2% chlorhexidine gluconate, Iodine, tetracycline hydrochloride solution, EDTA & formocresol mixed with zinc oxide eugenol, on E faecalis, E coli and Candida albicans using sensitivity test Materials and Methods: Three types of microorganisms were isolated from infected root canals (E faecalis, E coli and Candida albicans) and cultured on Mueller Hinton agar petri-dishes. Disinfection of gutta percha cones done by immersion in six disinfection solutions (six groups), the groups are: distill water (used a

... Show More
View Publication Preview PDF
Publication Date
Fri Sep 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adsorption Isotherms and Isosteric Heat of Adsorption of Metal Organic Frameworks as Gas Storage for Liquefied Petroleum Gas Vehicle in Iraq
...Show More Authors

   This research provides a novel technique for using metal organic frameworks (HKUST-1) as a gas storage system for liquefied petroleum gas (LPG) in Iraqi vehicles to avoid the drawbacks of the currently employed method of LPG gas storage. A low-cost adsorbent called HKUST-1 was prepared and characterized in this research to investigate its ability for propane storage at different temperatures (25, 30, 35, and 40 oC) and pressures of (1-7) bar. HKUST-1 was made using a hydrothermal method and characterized using powder X-ray diffraction, BET surface area, scanning electron microscopic (SEM), and Fourier Transforms infrared spectroscopy (FTIR). The HKUST-1 was produced using a hydrothermal technique and possesses a high crys

... Show More
View Publication Preview PDF
Crossref
Publication Date
Mon Jan 15 2018
Journal Name
Scientific Reports
Tuning charge carrier transport and optical birefringence in liquid-crystalline thin films: A new design space for organic light-emitting diodes
...Show More Authors
Abstract<p>Liquid-crystalline organic semiconductors exhibit unique properties that make them highly interesting for organic optoelectronic applications. Their optical and electrical anisotropies and the possibility to control the alignment of the liquid-crystalline semiconductor allow not only to optimize charge carrier transport, but to tune the optical property of organic thin-film devices as well. In this study, the molecular orientation in a liquid-crystalline semiconductor film is tuned by a novel blading process as well as by different annealing protocols. The altered alignment is verified by cross-polarized optical microscopy and spectroscopic ellipsometry. It is shown that a change in alignment of the </p> ... Show More
View Publication
Scopus (26)
Crossref (28)
Scopus Clarivate Crossref
Publication Date
Wed May 17 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Assessment of Leucocytes Migration Inhibition in Tuberculosis Patients
...Show More Authors

   Leucocytes Migration Inhibition test in agarose was carried against PPD and Mycobacterium tuberculosisantigen . The proportion of different Kinds of migrating leucocytes was calculated and expressed as a function of the migration distance .            Application of this test to clinical problem revealed that with PPD as antigen , a highly significant inhibition was obtained in PPD skin test – positive  normal  individual , as well as, a high significant inhibition was recorded in individuals recovered from tuberculosis .            These results demonstrated the suitability of this test for routine

... Show More
View Publication Preview PDF
Publication Date
Sun Apr 30 2023
Journal Name
Iraqi Journal Of Science
Evaluation of Three Important Electrode Arrays in Defining the Vertical and Horizontal Structures in 2D Imaging Surveys
...Show More Authors

Three important electrode arrays in 2D imaging surveys were tested in this study through synthetic model to determine which array is the most successful in defining the vertical and horizontal geological structures. These arrays are Wenner-Schlumberger, Wenner and Dipole - dipole. The numerical modeling was created through vertical fracture zone and three separate cavities surrounded by horizontal layers. The results showed that the Wenner-Schlumberger is the most suitable electrode array when both vertical and horizontal structures are present in the subsurface. It is the best in imaging the vertical and horizontal contacts and represented these structures more accurately than the Wenner and Dipole-dipole arrays.

View Publication Preview PDF
Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Some Methods for Estimating the Survival Function and Failure Rate for the Exponentiated Expanded Power Function Distribution
...Show More Authors

 

     We have presented the distribution of the exponentiated expanded power function (EEPF) with four parameters, where this distribution was created by the exponentiated expanded method created by the scientist Gupta to expand the exponential distribution by adding a new shape parameter to the cumulative function of the distribution, resulting in a new distribution, and this method is characterized by obtaining a distribution that belongs for the exponential family. We also obtained a function of survival rate and failure rate for this distribution, where some mathematical properties were derived, then we used the method of maximum likelihood (ML) and method least squares developed  (LSD)

... Show More
View Publication Preview PDF
Crossref
Publication Date
Mon Aug 01 2016
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization and Study of The Liquid Crystalline Behavior of Four and Six Heterocyclic Compounds
...Show More Authors

The new compounds synthesized by sequence reactions starting from a reaction of 4-hydroxybenzaldehyde with 1,5-dibromo pentane to produce dialdehyde)I( .Then compound )I( reacted with different aromatic amines to give schiff bases )IIIV(,thereafter added acetyl chloride to schiff bases to yield N-acyl derivatives)VVII(.While1,3-diazetine derivatives)VIII-X( were synthesized from the reaction of N-acyl derivatives with sodium azide.The reaction of thiourea with N-acyl compounds led to formation of thiourea derivatives (XI-XIII).Finally, the pyrimidine compounds )XIV-XVI( were synthesized by ring closure reaction of compounds(XIXIII) with diethyl malonate.The synthesized compounds were characterized by measurements of melting points,FTIR,1H-N

... Show More
Publication Date
Thu Apr 28 2022
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization and Study of The Liquid Crystalline Behavior of Four and Six Heterocyclic Compounds
...Show More Authors

The new compounds synthesized by sequence reactions starting from a reaction of 4-hydroxybenzaldehyde with 1,5-dibromo pentane to produce dialdehyde)I(
.Then compound )I( reacted with different aromatic amines to give schiff bases )II-IV(,thereafter added acetyl chloride to schiff bases to yield N-acyl derivatives)V-VII(.While1,3-diazetine derivatives)VIII-X( were synthesized from the reaction of N-acyl derivatives with sodium azide.The reaction of thiourea with N-acyl compounds led to formation of thiourea derivatives (XI-XIII).Finally, the pyrimidine compounds )XIV-XVI( were synthesized by ring closure reaction of compounds(XI-XIII) with diethyl malonate.The synthesized compounds were characterized by measurements of melting points,

... Show More
View Publication
Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
Improved thermal and mechanical properties of CdBa2-x SrxCa2Cu3O8+δ superconducting compounds
...Show More Authors

View Publication
Scopus Clarivate Crossref