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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
Wed Jan 01 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis, characterization and bioactivity study of mixed-lig and complexes with some metal ions for new dithiocarbamate,3-aminophenol
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Publication Date
Thu Jul 11 2024
Journal Name
الموئتمخر الدولي للعلم والتعليم
SUFFIXAL METHOD FOR FORMING NEW VOCABULARY IN RUSSIAN AND ARARBIAN LANGUAGES AND ITS INFLUENCE ON ACHIEVEMENT OF TRANSLATION ADEQUACY
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Abstract. In this scientific work, we investigate the problem of the practical necessity of achieving the adequacy of translation activities with active translation from Russian into Arabic in various fields of translation. Based on the material of the latest suffix vocabulary, a serious attempt is made to clarify and specify the rules for the development of translator's intuition when translating from Russian into Arabic and vice versa. Based on the material collected by the latest suffix vocabulary, we try to make an attempt to reveal the role of suffix word creation in highlighting the general rules for achieving translation equivalence. The paper examines the process of creating words in multi-family languages, the difference between th

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Publication Date
Fri Jun 29 2012
Journal Name
Synthesis And Characterization Of Metal Complexes With Ligands Containing A Hetero (n) Atom And (hydroxyl Or Carboxyl) Group
Synthesis and Characterization of metal complexes with ligands containing ahetero (N) atom and (hydroxyl or carboxyl) group
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M(II) Ions using amino acid L- proline as a primary ligand and either Nicotinamide or 8- hydroxyqinoline as secondary ligand, respectively: a. The mixed ligand complexes of composition,[M(pro)2(na)2]. b. The mixed ligand complexes of composition , Na[M(pro)2(Q)]. Where proline (C5H9NO2) symbolized as pro H , Nicotinamide (C6H6N2O) symbolized as (NA) , 8- hydroxyqinoline, (C9H7NO2) symbolized as (8-HQ). The ligands and the metal chlorides were brought into reaction at room temperature (37ºc) in ethanol as solvent .The reaction required the following molar ratios [(1:2:2) metal:2NA:2pro-] and [(1:1:2) metal:Q:2pro-] with M+2 ions, where M = [Mn (II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and pd(II)]. Products were found to be solid crystall

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Molecular detection of the ability of Biosynthesized Titanium dioxide nanoparticles to curing some genes of virulence factors of Entamoeba histolytica
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The present study included the microscopic and molecular identification of Entamoeba histolytica by using specific primers to detect four virulence factors possessed by Entamoeba histolytica. Virulence factors included Active Cysteine proteinase, Galactose/N-acetyl-D-galactose-lectin, Amoeba pore C and Phospholipase. Titanium dioxide nanoparticles (TiO2NPs) were synthesized from Pseudomonas aeruginosa which producing Pyocyanin pigment as a reducing agent to form it. After that we studied the ability ofTiO2NPs to inhibit virulence factors production and curing the genes responsible for encoding them by using four different dose 2 ,3, 4, 6 mg/Kg and administered by intraperitoneal injection

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Publication Date
Sun Jun 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Comparing Bayesian methods to estimate the failure probability for electronic systems in case the life time data are not available
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In this research, we find the Bayesian formulas and the estimation of Bayesian expectation for product system of Atlas Company.  The units of the system have been examined by helping the technical staff at the company and by providing a real data the company which manufacturer the system.  This real data include the failed units for each drawn sample, which represents the total number of the manufacturer units by the company system.  We calculate the range for each estimator by using the Maximum Likelihood estimator.  We obtain that the expectation-Bayesian estimation is better than the Bayesian estimator of the different partially samples which were drawn from the product system after  it checked by the

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Publication Date
Sun Oct 22 2023
Journal Name
Iraqi Journal Of Science
New Approach for an On-Line Turbidimetric Determination of Cadmium (II) in Different River Water Via the Use of A homemade Ayah 6SX1-T-2D Solar-Continuous Flow Injection Analyser
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A newly developed analytical method characterized by its speed and sensitivity for
the determination of cadmium (II) in aqueous solution in three randomly chosen
samples from river water at different locations via turbidimetric measurement by
Ayah 6SX1-T-2D Solar - CFI analyser. The method is based on the formation of
yellowish white precipitate for the complex Cd3[Fe(CN)6]2 by direct reaction of the
cadmium (II) with potassium hexacyano ferrate (III) in aqueous medium. Turbidity
was measured via the reflection of incident light that collides on the surfaces
precipitated particles at 0-180o. Chemical and physical parameters were investigated.
Linear dynamic of cadmium (II) is ranged from 0.05-12 mmol.L-1, with cor

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Publication Date
Tue Jul 17 2018
Journal Name
Journal Of Global Pharma Technology
Preparation, Characterization and Biological Activity Studies of Some Metal Complexes with New Schiff Base for Trimethoprim Ligand
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A new ligand complexes have been synthesis from reaction of metal ions of MnII , CoII , NiII , CuII , ZnII , CdII and PdII with schiff base [(E)-1-((2-amino-5-(3, 4, 5-trimethoxybenzyl) pyrimidin-4-ylimino) methyl) naphthalen-2-ol [HL)]. The prepared [HL] was characterized by FT-IR, UV-Vis spectroscopy, 1H13CNMR spectra Mass spectra and melting point. The compounds were characterized by techniques UV-Vis and FT-IR spectral studies, micro analysis (C.H.N), determination of atomic absorption, chloride content, molar conductivity measurements, magnetic susceptibility and melting point. The ligand acts as a monobasic tridentate, coordinating through deprotonated phenolic O and azomethine N atoms. The compounds are neutral electrolytic in dimeth

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Publication Date
Fri Oct 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
New Green Modalities of Flow Injection Technology for Assaying Anti-Allergic Drugs in Pharmaceutics and Biological Samples
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A new approach and the developed FIA technique with many advantages (economic, fast, simple, accurate, and high throughput) are used to determine the decongestant drugs (Phenylephrine.HCl, Oxymetazoline.HCl) in biological samples, pharmaceutical formulations, and pure samples via continuous flow injection technique by oxidative coupling reaction, where the method depends on the interaction of the decongestant drug with organic reagents to produce colored compounds, where Phenylephrine reacts with 4-AAP at λmax503 nm to produce a red compound, and the Beer’s law range of 10-600 μg.mL-1 . As for Oxymetazoline, it reacts with DNPH at λmax 631nm to produce a green compound with a linear dynamic range of

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Publication Date
Sun Dec 03 2017
Journal Name
Baghdad Science Journal
Synthesis New Liquid Selective Electrodes of Ciprofloxacin Hydrochloride for Determination Ciprofloxacin in Pure form and Pharmaceuticals Preparation.
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New membrane electrodes for determination of ciprofloxacin hydrochloride were prepared depending on ciprofloxacin hydrochloride - phosphotungstic acid (CFH-PT) as an active material and these electrodes were made with three plasticizers: Di-octylphenylphosphonate(DOPH), Di-butyl phosphate (DBP)Tri-n-butyl phosphate(TBP), in PVC matrix. One of the ciprofloxacin electrodes was gave Nernstian slope equal to 57.21 mV/ decade for DOPH membrane with concentration range from 1.5×10-5 to1.0×10-1 M, and detection limit equal to 1.5×10-6 M .Lifetime was 93 days. Non- Nernstian responses equal to 39.40 and 30.70 mV/ decade for membranes DBP, TBP, respectively. These electrodes were gave concentration range from 1.0× 10-5 to 1.0×10-2 and from 4.0

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Publication Date
Sun Dec 06 2009
Journal Name
Baghdad Science Journal
Study of Molecular Interactions of Water- Soluble Polymer at Several Temperatures in Solution
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Molecular interactions between 2-isopropenylnaphthalene-methacrylic acid (IPNMA) block copolymer( as a model for water- soluble polymer) and methanol at several temperatures were studied using fluorescence techniques , Fluorescence spectrum for (IPNMA) exhibits two emission bands at around 342 nm and 387 nm corresponding to the monomer and the excimer bands , respectively .The fluorescence spectra of dilute solution of (IPNMA) in methanol were recorded in temperature range of 8- 45?C . Plot of the excimer to monomer intensity ratio Ie/Im versus temperature was obtained, which shows double lines with positive slopes crossing at 25?C , the increasing of slope value above this temperature is s

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