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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
Fri Feb 20 2026
Journal Name
Russian Journal Of Organic Chemistry
Synthesis and Biological Activity of New Heterocyclic Compounds Derived from Diamine Derivatives
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Publication Date
Wed Jul 14 2021
Journal Name
Annals Of R.s.c.b.
Synthesis, Characterization and Biological Activity of heterocyclic compounds derived from Amoxcilline drug.
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A first step in this research was to synthesize Schiff's bases(1-3)using an Amoxcilline intensification reaction with different aromatic aldehydes in absolute ethanol. In benzene and refluxing conditions,Schiff's bases were cyclized with succinic and Phthalic anhydride to give a new sequence of 1,3-oxazepine derivatives(4-6) and (7-9),respectively.The last step,cyclization reactions with sodium azide in THF solvent resulted in the formation of [10 and 11], which are supposed to be biologically significant.FT.IR, 1H-NMR and 13C-NMR (for compound 4,7,9, and 11),as well as melting points reported, were used to characterize these prepared compounds ,Bacillus (G+), Staphylococcus (G+), and E.Coli (G-)were screened against these compounds. . To i

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Publication Date
Mon Dec 01 2025
Journal Name
Russian Journal Of Organic Chemistry
Synthesis and Biological Activity of New Heterocyclic Compounds Derived from Diamine Derivatives
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Publication Date
Sun Feb 20 2005
Journal Name
Baghdad Science Journal
Modification and Study Biological Activity of Chitosan with Compounds Containing Azo Group
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In the present research synthesis and study of biological activity a series of new polymers modified of chitosan with compounds containing azo group. Beginning diazonium salt produced from 3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine reacted with concentrated HCl acid and sodium nitrite. The coupling reaction between diazonium salt with substituted aromatic aldehyde to produce Azo derivatives )1-6(. Azo Schiff bases Chitosan )7-12( were synthesized by condensation of Chitosan with Azo derivatives )1-6( in ethanol with some drops of glacial acetic acid. The structural modifications of Chitosan ring (linked to a bioactive azo moiety) were expected to give new derivatives )7-12( with a diverse range of biological functions. These compounds' st

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Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
Improved thermal and mechanical properties of CdBa2-x SrxCa2Cu3O8+δ superconducting compounds
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Publication Date
Mon Aug 19 2024
Journal Name
Baghdad Science Journal
Modification and Study Biological Activity of Chitosan with Compounds Containing Azo Group
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 في البحث الحالي تم تحضير ودراسة النشاط الحيوي لسلسلة من البوليمرات الجديدة المحورة  من الكيتوسان مع مركبات تحتوي على مجموعة الآزو. في البداية تم تحضير ملح الديازونيوم من  تفاعل  3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine مع حامض الهيدروكلوريك المركز ونتريت الصوديوم .ثم تفاعل  الازدواج بين ملح  الديازونيوم مع الديهايدات اروماتية معوضة  لإنتاج مشتقات الازو (1-6). ازو شف بيس كيتوسان((12-7 والتي حضرت من تفاعل الكيتوسان مع مشتقات

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Publication Date
Fri Jul 03 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)
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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

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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
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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

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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
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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
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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.

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