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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 Apr 01 2019
Journal Name
Journal Of Engineering
The Influence of the Preparation and Stability of Nanofluids for Heat Transfer
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Recently the use of nanofluids represents very important materials. They are used in different branches like medicine, engineering, power, heat transfer, etc. The stability of nanofluids is an important factor to improve the performance of nanofluids with good results. In this research two types of nanoparticles, TiO2 (titanium oxide) and γ-Al2O3 (gamma aluminum oxide) were used with base fluid water. Two-step method were used to prepare the nanofluids. One concentration 0.003 vol. %, the nanoparticles were examined. Scanning Electron Microscopy (SEM), Atomic Force Microscopy (AFM) and X-ray diffraction (XRD) were used to accomplish these tests. The stability of the two types of nanofluids is measured by

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Publication Date
Fri Nov 20 2015
Journal Name
Iraqi Journal Of Science
New Approach for Determination of Oxonium Ion in Inorganic Acids by Quenched Fluorescence of Analytically Interested Species via the Liberated Bromine Using Continuous Flow Injection Laser Diode Fluorimeter Analyser
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A new method is characterized by simplicity, accuracy and speed for determination of Oxonuim ion in ionisable inorganic acid such as hydrochloric (0.1 - 10) ,Sulphuric ( 0.1 - 6 ),nitric ( 0.1 - 10 ), perchloric ( 0.1 - 7 ), acetic (0.1 - 100 ) and phosphoric ( 0.1 - 30 ) ( mMol.L-1 )acids. By continuous flow injection analysis. The proposed method was based on generation of bromine from the Bro-3-Br-- H3O+. Bromine reacts with fluorescein to quenches the fluorescence . A sample volume no.1 (31μl) and no.2 (35μl) were used with flow rate of 0.95 mL.min-1 using H2O line no.1as carrier stream and 1.3 mL.min-1 using fluorescein sodium salt line no.2. Linear regression of the concentration ( mMol.L-1 ) Vs quenched fluorescence gives a correla

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Publication Date
Sat Jun 20 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis , Physicochemical Studies and biological estimation of new mixed ligand complexes from hetrocyclic compounds
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The purpose of this research is to synthesize a new mixed ligand Schiff base complexes of Co(II),Ni(II),Cu(II), Zn(II), Cd(II), and Hg(II),which are formulated from the Schiff base (L) that resulted from orthophathalaldehyde (2-PA) with 4-chloroaniline(4-NA). Diagnosis of prepared Ligand and its complexes is done by spectral methods as 1H–NMR, mass spectrometer, FTIR, UV-Vis, molar conductance, elemental microanalyses, atomic absoption and magnetic susceptibility. The analytical studyofall new complexes has shown octahedral geometries. Organic performance study of ligand Schiff base and its complexes reveals different activities agansit four types of bactria; two gram (+) and two gram (-) .

Publication Date
Sat Dec 01 2018
Journal Name
Journal Of Pharmaceutical Sciences And Research
Synthesis and biological activity of new esters derived from D-fructose-containing isoxazole moiety
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Background: Isoxazoles are an important class of five-membered unsaturated heterocyclic compounds. They show several applications in diverse areas such as pharmaceuticals, agrochemistry and industry. Isoxazoles are also found in natural sources showing insecticidal, plant growth regulation and pigment functions. Current study was conducted for synthesis of twenty five new Isoxazole derivatives and to evaluate the in vitro antibacterial activities of these derivatives. Methods: Benzaldoxime and their substituted [I] ae were prepared via addition-elimination reactions between aromatic aldehyde and hydroxylamine hydrochloride. In a second step, para-or meta-substituted benzaldoximes [I] ae were reacted with N-chlorosucceinimide in DMF to yield

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis And Characterization Of Some New Acetylenic Mannich Bases Based On Biphenyl – 4,4 - Dithiol
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One of the most important , compound which have active hydrogen is the compound possessing (thiol group) Biphenyl-4,4-dithiol is agood example utilized in a wide field for preparation mannich bases , avariety of new acetylenic mannich bases have been Synthesized and all proposed structure were Supported by FTIR , 1H – NMR, 13C-NMR , Elemental analysis and microbial study .

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Publication Date
Wed Mar 08 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Interactions Investigation of New Composite Material Formed from Bauxite and Melamine-Urea Formaldehyde Copolymer
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In this study the Bauxite has been activated and used to prepare two complexes: Bauxite - urea and Bauxite - melamine, these complexes were merged and polymerized with formaldehyde to prepare the complex Bauxite polymer - urea - melamine - formaldehyde (modified Bauxite). In the Bauxite-urea complex XRD results indicate that the urea molecules penetrate among the layers of the crystal plane (110) of the Gibbsite mineral while in the Bauxite-melamine the interaction was at the outer surface of the Bauxite forming minerals because the relatively large volume of the melamine molecule. FT-IR results show the interaction of these two bases with Bauxite was mainly based on the hydrogen bonding and in less extent on the coordination between N l

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Publication Date
Sun Sep 01 2019
Journal Name
Research Journal Of Pharmacy And Technology
Effect different concetration and pH on complexes formation of New Tetradentate Schiff base Ligand
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New N2O2 donor kind Schiff basehas been destined and structured by reaction Ampyrone with O-hydroxyacetophenone and Anthranilic acid. The metal complexes of the Schiff base with Mn(II), Hg(II), Ni(II), Cu(II), and Co(II) metal ions were designed and characterized by magnetic susceptibility, elemental analyses, molar conduction, IR, and 1H NMR,UV-Vis spectral metrics.The UV-Vis. and magnetic susceptibility data of the complexes suggest a square-planar, tetrahedraland octahedral geometries around the central metal ions. All elaborations were accomplished after determination the optimum molar concentration and pH which followed law of Lambert-Beer's in the researches pH scopes. The composition of these complexes were conclude dapprobating to t

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Scopus (1)
Scopus
Publication Date
Sat Dec 29 2018
Journal Name
Journal Of Global Pharma Technology
Synthesis, Characterization and Study Biological Activity of Some New Compounds Derived From Phthalic Anhydride
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In this research , phthallic anhydride ring is opened with 4-methyl aniline and acetone as a solvent to results the compound [I] that reacted with dimethyl sulphate and anhydrous sodium carbonate formation to phathalate ester [II], while the acid hydrazide compound [III], was obtained from mixed the compound [II]with hydrazine hydrate, Synthesis four type of shiff bases[IV]a-d was synthesized from the reaction of acid hydrazide [III] with aromatic aldehyde or ketone , when reacted Shiff bases with phthalic anhydride or naphthalicanhydride,I get eight derivatives of oxazepine [V]a-d , [VI]a-d. The bacterial activity of the new compounds studied by four species of bacteria: Esherichia Coli, Enterobactecloacae (Gram negative) and staphylococcu

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Publication Date
Tue Aug 05 2014
Journal Name
International Journal Of Engineering Sciences & Research Technology
Synthesis and Characterization of Some New Metal Complexes 2-(4-nitrophenyl azo)-2,4- dimethylphenol.
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The Ligand 2-(4-nitrophenyl azo)-2,4-dimethylphenol derived from 4-nitroaniline and 2,4-dimethylphenol was synthesized. The prepared ligand was identified by FT-IR and UV-Vis spectroscopic techniques. Treatment of the ligand with the following metal ions ( CuII , ZnII ,CdII and HgII) in aqueous ethanol with a 1:2 M:L ratio. Characterization of these compounds has been done on the basis of FT-IR and UV-Vis, as well as magnetic susceptibility and conductivity measurements. On the basis of physicochemical data tetrahedral geometries were assigned for the complexes.

Publication Date
Thu Jun 18 2020
Journal Name
Biochem. Cell. Arch.
NEW DERIVATIVE OF CHITOSAN BASED ON EPICHLOROHYDRNE, SYNTHESIS, CHARACTERIZATION, ANTIBACTERIAL ACTIVITY AND SWELLING STUDY
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A novel series of chitosan derivatives were synthesized via reaction of chitosan with carbonyl compounds and grafted it’s by with different amine compounds substituted hydrogen. The produced polymers were characterized by different analyses FTIR, 1HCNMR, XRD, DSC and TGA. Solubility in water as well as many solvent was investigated, antibacterial activity of chitosan and its derivatives against two types of bacteria E. coli and S. aureus was also investigated. The results showed that derivatives sort of have antibacterial activities against Esherichia coli (Gram negative) better than chitosan whilst compound IX has better antibacterial against Staphylococcus aureus (Gram positive). SEM analysis showed that increase of surface roughness wi

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