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
Wed Mar 18 2009
Journal Name
Molecular Crystals And Liquid Crystals
Synthesis and Mesomorphic Behavior of Some Novel Compounds Containing 1,3,4-Thiadiazole and 1,2,4-Triazole Rings
...Show More Authors

View Publication
Scopus (30)
Crossref (25)
Scopus Clarivate Crossref
Publication Date
Sun Dec 19 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis and Characterization of New Compounds Derived from Amoxicillin and Evaluation of its Biological Activity
...Show More Authors

Amoxicillin 1 was treated with thiosemicarbazide and Phosphoryl chloride to obtain a new derivatives that contains 1,3,4-thiadiazole moiety 2. Schiff bases compounds were synthesized by the reaction of compound 2 with different aldehydes such as benzaldehyde and some substituted Benzaldehyde; p-hydroy, p-Chloro, p-Nitro, p-Dimethylamino, p-Methyl, p-Methoxy, p-Ethoxy to give compounds 3a-h. The obtained compounds have tested towards gram -ve and gram +ve bacteria. The compound shows good to moderate result towards the bacteria.

Scopus (1)
Scopus
Publication Date
Mon Jul 01 2024
Journal Name
Iop Conference Series: Earth And Environmental Science
Changes in the Growth and Yield of Broccoli Grown in the Alternative Solution ABEER, Affected by Gas Enrichment and Spraying with Organic Nutrients under the Hydroponic Cultivation System
...Show More Authors
Abstract<p>A Field experiment was conducted in Horticulture and Landscape Department, College of Agricultural Engineering Sciences, University of Baghdad, Al-Jadriah during fall 2019-2020 to study changes in the growth and yield of broccoli grown in the alternative solution ABEER, affected by gas enrichment and spraying with coconut water and moringa aqueous extract under the hydroponic cultivation system. Nested design with three replications adopted in the experiment, each of them included in main plot the first factor, which is gas enrichment (O<sub>2</sub> and O<sub>3</sub>), Then levels of second factor were randomly distributed within each replicate, which included spra</p> ... Show More
View Publication
Scopus (1)
Scopus Crossref
Publication Date
Tue Aug 04 2026
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
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods
...Show More Authors

In this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rupture energies. Different groups of drugs as a carrier for diclofenac prodrugs (in a vacuum) have been used; at their optimized geometries. The calculations included the geometrical structure and some of the physical properties, in addition to the toxicity, biological activity, and NLO properties of the prodrugs, investigated using HF method. The calculations were done by Gaussian 09 program. The comparison was made for total energies of reactan

... Show More
View Publication Preview PDF
Scopus (3)
Crossref (1)
Scopus Clarivate Crossref
Publication Date
Mon Aug 01 2022
Journal Name
Inorganic Chemistry Communications
Study the application of new type green corrosion inhibitors for iron metal
...Show More Authors

Density functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were ca

... Show More
View Publication
Scopus (16)
Crossref (13)
Scopus Clarivate Crossref
Publication Date
Sun Aug 01 2021
Journal Name
Sensors And Actuators B: Chemical
Sensitive and simple colorimetric methods for visual detection and quantitative determination of semicarbazide in flour products using colorimetric reagents
...Show More Authors

After baking the flour, azodicarbonamide, an approved food additive, can be converted into carcinogenic semicarbazide hydrochloride (SEM) and biurea in flour products. Thus, determine SEM in commercial bread products is become mandatory and need to be performed. Therefore, two accurate, precision, simple and economics colorimetric methods have been developed for the visual detection and quantitative determination of SEM in commercial flour products. The 1st method is based on the formation of a blue-coloured product with λmax at 690 nm as a result of a reaction between the SEM and potassium ferrocyanide in an acidic medium (pH 6.0). In the 2nd method, a brownish-green colored product is formed due to the reaction between the SEM and phosph

... Show More
View Publication
Crossref (27)
Crossref
Publication Date
Wed Jul 01 2015
Journal Name
Political Sciences Journal
Electoral appeals and the separation of organic health In the Constitution of the Republic of Iraq for the year (2005)
...Show More Authors

الخلاصة

تعد الانتخابات بمثابة الطريق المؤدي إلى الديمقراطية كونها النمط الأكثر شيوعاً لمشاركة المواطنين في الحياة السياسية للبلدان واختيار ممثليهم في المجالس التشريعية، حيث أن مطلب إجراء انتخابات حرة ونزيهة لم يعد مطلباً داخلياً فحسب بل مطلباً دولياً يصرّ المجتمع الدولي على الوفاء به وهذا يلقي على عاتق كل دولة أن تضع من الضمانات ما يكفل ممارسة هذه الانتخابات ب

... Show More
View Publication Preview PDF
Crossref
Publication Date
Thu Sep 05 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis, Characterization and Antibacterial Study of New 4-Thiazolidinone and Tetrazole Compounds Derived from Thiosemicarbazone and Hydrazones
...Show More Authors

A new 4-thiazolidinone, substitutedbenzylidene-thiazolidinone and tetrazole were synthesized from thiosemicarbazone and hydrazone. The thiosemicarbazone was prepared by the reaction of thiosemicarbazide with aldehyde derivative from L-ascorbic acid in absolute ethanol using glacial acetic acid as a catalyst. 1, 3-thiazolidin-4-ones were synthesized from the condensation of thiosemicarbazones with chloroacetic acid in presence of anhydrous sodium acetate. A 1, 3- thiazolidine-4-one was reaction with several 4-substitutedaldehydes to produce new derivatives with a double bond at the position-5 of the 4-thiazolidinone ring. While the tetrazole compounds were synthesized by 1, 3-cycloaddition reaction of sodium azide and hydrazone compounds in

... Show More
Preview PDF
Publication Date
Mon Apr 01 2024
Journal Name
Journal Of Environmental Chemical Engineering
A critical review describes wastewater photocatalytic detoxification over Bi5O7I-based heterojunction photocatalysts: Characterizations, mechanism insight, and DFT calculations
...Show More Authors

View Publication
Scopus (53)
Crossref (50)
Scopus Clarivate Crossref