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Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs allow for the recording of magnetic shielding from the bent ring levels of [n]pCPs, while CGs provide tubular magnetic shielding scan (TMSS) maps detailing the magnetic shielding from a cylindrical region above and below the ring frame. Our findings suggest that smaller [n]pCPs with n < 6 exhibit deviations in the magnetic shielding above and below the ring, indicating a broken electron delocalization under the ring. In contrast, larger [n]pCPs tend to behave similarly to benzene in terms of magnetic shielding. Moreover, we found that shorter polymethylene chains of [n]pCPs exhibit significantly higher magnetic shielding interactions with the ring. Both of the above techniques offer new and promising tools for characterizing nonplanar aromatic compounds, thereby contributing to a deeper understanding of their magnetic and electronic properties.

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Publication Date
Mon Jun 01 2020
Journal Name
Journal Of Pharmaceutical Sciences And Research
Synthesis and Biological Activity of New Imidazaldinone Derivatives
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A research include of synthesized five member ring, which has been synthesized by condensation of 2-(1-(4- hydroxyphenyl) ethylidene)hydrazine-1-carbothioamide[I] with α-chloro ethylacetate in sodium acetate (fused) to form ethyl 2-(4-(1-((4-oxo-2-thioxopyrrolidin-3-ylidene)hydrazono) ethyl)phenoxy)acetate [II]. After that reacted [II]with hydrazine hydrate to resulting compound [III]. Compound [III] was refluxed with 4-aminobenzoicacid in excess of phosphorus oxy chloride give compound [IV],the later compound [IV] interact with acetyl acetone or ethylacetoacetate give to pyrazole and pyrazoline derivatives[V],[VI]. While when reacted with different aromatic aldehydes and one ketone consistence Schiff base derivatives [VII]a-e . The FTIR a

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Publication Date
Sun Mar 06 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Benzimidazole Derivatives
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In this paper the new starting material 2-(5-chloro-1H-benzo[d]imidazole-2-yl) aniline (1) was synthesized by the condensation reaction of 4-chloro-o-phenylenediamine and anthranilic acid .The new Mannich base derivatives were synthesized using formaldehyde and different secondary amines to synthesize a new set of benzimidazole derivatives(2-5). Also, the new Schiff-base derivatives (6-10) were synthesized from the reaction of compound (1) with various aromatic aldehydes and the closure-ring was done successfully using mercapto acetic acid to get the new thiazolidine derivatives(11-12).These new compounds were characterized using some physical techniques like:FT-IR Spectra and 1HNMR Spectra.

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Complementary Medicine Research
Principles and Advantages of New Drug Delivery Technologie
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Advanced drug delivery systems offer undeniable benefits for drug delivery. In the past three decades, new methods have been proposed to develop a novel carriers for drug delivery. Nowadays, the major goal is to maximize therapeutic benefit while minimizing side effects. Drug delivery technique is clearly shifting from the micro to nanoscale. Nano-drug delivery systems (NDDSs) are the most promising approach utilized to improve the accuracy of drug delivery and the efficacy of drugs.In this narrative review article, we evaluate how delivery challenges associated with commercial marketed products and discuss newer DDS is being carried out to overcome these challenges .Different colloidal carrier systems such as carbon nanotube ,li

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Publication Date
Sun Dec 01 2013
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New Polyimide Contain Heterocyclic
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Novel heterocyclic polyimide 5(a,b) have been synthesized based on polyacrylic backbone. The synthetic route start with nucleophilic substitution of 2-amino, or 4-amino, pyridine 1(a,b) to the polyacryloyl chloride afforded poly substituted amide 2(a,b). Another nucleophilic substitution were carried with adipoyl chloride to form polyimide chloride 3(a,b). Treatment of 3(a,b) with hydrazine hydrate afforded acid hydrazide polyimide 4(a,b), which upon cyclocondensation with carbon disulfide gave the target heterocyclic polyimide. The synthesized compounds were identified by spectroscopic methods: FT-IR, 1H-NMR and 13C-NMR.

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Morpholine Derivatives
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In this paper a new series of morpholine derivatives was prepared by reacting the morpholine with ethyl chloro acetate in the presence triethylamine as a catalyst in benzene gave morpholin-N-ethyl acetate(1) which reacted with hydrazine hydrate in ethanol, and gave morpholin-N-ethyl acetohydrazide (2) . Morpholin-N-aceto semithiocarbazide (3) were prepared by reacting compound(2) with ammonium thiocyanate , concentrated hydrochloric acid and ethanol as a solvent .Compound (3) reacted with sodium hydroxide and hydrochloric acid to give 5-(morpholin-N-methylene)-1H-1,2,4-triazole-3-thiol (4) .The new series of 1,2,4-triazol derivatives (5-8) was synthesized by reaction of compound(4) with formaldehyde , DMF as a solvent and different

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Publication Date
Tue May 12 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis and Biological Activity of New Imidazaldinone Derivatives
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A research include of synthesized five member ring, which has been synthesized by condensation of 2-(1-(4- hydroxyphenyl) ethylidene)hydrazine-1-carbothioamide[I] with α-chloro ethylacetate in sodium acetate (fused) to form ethyl 2-(4-(1-((4-oxo-2-thioxopyrrolidin-3-ylidene)hydrazono) ethyl)phenoxy)acetate [II]. After that reacted [II]with hydrazine hydrate to resulting compound [III]. Compound [III] was refluxed with 4-aminobenzoicacid in excess of phosphorus oxy chloride give compound [IV],the later compound [IV] interact with acetyl acetone or ethylacetoacetate give to pyrazole and pyrazoline derivatives[V],[VI]. While when reacted with different aromatic aldehydes and one ketone consistence Schiff base derivatives [VII]a-e . The FTIR a

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Publication Date
Thu Oct 01 2020
Journal Name
Journal Of Engineering
Chemical-Free Greywater Treatment Using Aeration, Sedimentation, Followed by Granular Activated Carbon Filter (GAC) -A Case Study of Baghdad city household
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Greywater is a possible water source that can be improved for meeting the quality required for irrigation. Treatment of greywater can range from uncomplicated coarse filtration to advanced biological treatment. This article presents a simple design of a small scale greywater treatment plant, which is a series of physical and natural processes including screening, aeration, sedimentation, and filtration using granular activated carbon filter and differentiates its performance with sand filter. The performance of these units with the dual filter media of (activated carbon with sand) in treatment of greywater from Iraqi house in Baghdad city during 2019 and that collected from several points including washbasins, kitchen si

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Publication Date
Tue Jun 01 2021
Journal Name
International Medical Journal
Surface analysis of the PEKK coating on the cp ti implant using laser technique
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Objective: Evaluation of the poly ether keton keton polymer (PEKK) coating material on the commercial pure titanium disks (CP Ti) with or without laser surface structuring. Design: In vitro experimental study of PEKK polymer coated material on the CP Ti disks with or without laser surface structuring. Materials and methods: coating the surface of the commercial pure titanium (CP Ti) disks with PEKK polymer was performed via using frictional mode CO2 laser, then the samples disks analyzed by using FESEM. Results: the FESEM reveal good adherence and distribution of the PEKK coated material over the CP Ti substrate by using the frictional mode CO2 laser at 2 watt and 6 ms pulse duration. Conclusion: the frictional mode CO2 laser considered an

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Scopus
Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Physics: Conference Series
The optical properties of C\Mg, nano-rods produced by the explosion wire technique
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Abstract<p>The aim of this research is to study the optical properties of carbon-magnesium plasma resulting from arc discharge with explosive wire technique, where the energy gap of each of carbon and magnesium and the carbon-magnesium bond for three values of the wire exploding current (50,75,100 amperes) was studied. It was found that the energy gap for each of carbon and magnesium decreases with increasing the current, the X-ray diffraction of magnesium and the carbon-magnesium suspension was studied, and FTIR of the carbon-magnesium suspended carbon was studied for three values of the exploding current (50, 75, 100 amperes) and the type of bonds for carbon and magnesium was determined. To ob</p> ... Show More
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Publication Date
Sat Dec 01 2018
Journal Name
Al-khwarizmi Engineering Journal
Analysis the Surface Morphology of the Porous Media by using Atomic Force Microscope technique
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An atomic force microscope (AFM) technique is utilized to investigate the polystyrene (PS) impact upon the morphological properties of the outer as well as inner surface of poly vinyl chloride (PVC) porous fibers. Noticeable a new shape of the nodules at the outer and inner surfaces, namely "Crater nodules", has been observed. The fibers surface images have seen to be regular nodular texture at the skin of the inner and outer surfaces at low PS content. At PS content of 6 wt.%, the nodules structure was varied from Crater shape to stripe. While with increasing of PS content, the pore density reduces as a result of increasing the size of the pore at the fiber surface. Moreover, the test of 3D-AFM images shows that the roughness of both su

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