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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
Sun Dec 01 2013
Journal Name
Baghdad Science Journal
Construction of New Ion Selective Electrodes for Determination Fe(III) and Their Application in Pharmaceutical samples
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Liquid membrane electrodes for the determination iron(III) were constructed based on chloramphenicol sodium succinate and iron(III) CPSS-Fe(III) as ion pair complex, with four plasticizers Di-butyl phosphate (DBP); Di-butyl phthalate (DBPH); Di-octyl phthalate (DOP); Tri-butyl phosphate (TBP); in PVC matrix . These electrodes give Nernstian and sub-Nernstian slopes (19.79, 24.60, 16.01 and 13.82mV/decade) and linear ranges from (1x10-5-1x10-2 M, 1x10-5-1x10-2 M, 1x10-6-1x10-2 M and 1x10-5-1x10-2 M) respectively. The best electrode was based on DBP plasticizer which gave a slope 19.79 mV/decade, correlation coefficient 0.9999, detection limit of 9×10-6 M, lifetime 37 day displayed good stability and reproducibility and used to determine

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Publication Date
Sun Jul 01 2012
Journal Name
Journal Of Educational And Psychological Researches
Under the title "ideas to demonstrate and prove some new insight into the measurement of psychological and educational assessment"Paragraphs of the psychometric analysis between the logical and virtual (for arbitrators experts and specialists) and the sta
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   Thsst researcher problem of delays faced by researchers are all waiting to evaluate their standards by the experts who must take their views to extract the truth Virtual important step first step in building standards whatsoever, then the difference of opinion among experts about the paragraphs Whatever the scope of their functions, leading to confusion in maintaining these paragraphs or delete? Or ignore the views and opinion of the researcher to maintain the same? Or as agreed upon with the supervisor if he was a student? Especially if the concepts of a modern new building.
   Therefore, the researcher sought to try to find a solution to her problem to conduct an experiment to test building steps

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Publication Date
Wed Aug 30 2023
Journal Name
Al-kindy College Medical Journal
Approach to Manage Congenital Absence of Anterior Cruciate Ligament in a 13 years old Patient – A Rare Case Report of Eastern India
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Congenital absence of anterior cruciate ligament is highly uncommon occurrence. It has since been documented as a standalone anatomical entity or, more frequently, in conjunction with other congenital anomalies. Surgical treatment for this patient population has only been reported in very few cases. In this article, we share our experience in managing a case of unilateral congenital deficiency of anterior cruciate ligament (ACL) in a 13 years old female patient by physeal sparing arthroscopic ACL reconstruction, using All-inside technique.

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Publication Date
Sun Aug 25 2024
Journal Name
University Of Samarra
Preparation, diagnosis and testing of the biological ‎activity of new complexes of Schiff bases
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‎ Sixteen new complexes with the general formula [M(L)2(H2O)2] were ‎prepared resulting from the reaction of the two new Schiff base ligands, which ‎are‏: -‏ L1= (E)-5-((2-hydroxybenzylidene)amino)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one)‎ L2 = (E)-5-((2-hydroxy-3-methoxybenzylidene)amino)-2-phenylpyrazolidin-3-one) ‎ ‎ With divalent metal ions (manganese, cobalt, nickel, copper, zinc, cadmium, ‎mercury) and (tetravalent platinum).‎‏ ‏ ‎ Ligands was derived from the reaction of the amine (5-amino-2-phenyl-2,4-‎dihydro-3H-pyrazol-3-one) with Salicylaldehyde and ortho-vanillin, which is ‎linked to the metal ions via the nitrogen atoms are the isomethene group and ‎the oxygen is the hydroxide group of t

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Publication Date
Sun Apr 30 2023
Journal Name
Al-kindy College Medical Journal
Influence of Vitamin D Deficiency on the Level of Salivary cathelicidin LL-37 in relation to Dental Caries Experience: A Case-Control Study
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Background: Vitamin D improves innate immunity by enhancing the expression of antimicrobial peptides. The antimicrobial action of cathelicidin is widespread and effective against cariogenic bacteria. This research aimed to investigate the effect of vitamin D deficiency on the level of salivary cathelicidin concerning dental caries experience.

Subjects and Methods: A case-control study was carried out, and the sample was composed of 80 females; the study group involved 40 females with a serum vitamin D concentration of less than 10 ng/ml. In addition to the control group involving 40 females wh

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Publication Date
Wed Nov 16 2016
Journal Name
Acs Applied Materials &amp; Interfaces
Minority Currents in n-Doped Organic Transistors
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Publication Date
Mon Oct 23 2023
Journal Name
Journal Of Optics
Studying the effect of cadmium chloride and thiourea concentrations on the structural and optical properties of CdS films deposited using the spray pyrolysis technique
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Publication Date
Thu Oct 03 2024
Journal Name
Applied Organometallic Chemistry
Synthesis, Characterization, Molecular Docking, Cytotoxicity, and Antimicrobial Activity of Schiff Base Ligand and Its Metal Complexes
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ABSTRACT<p>A Schiff base ligand (L) was synthesized via condensation of <italic>N</italic>‐(1‐naphthyl)ethylenediamine dihydrochloride with phthalaldehyde. The ligand was characterized by FT‐IR, UV–Vis, <sup>1</sup>H NMR, mass spectrometry, and elemental analysis (C, H, N). Five metal complexes (Co(II), Ni(II), Cu(II), Zn(II), and Cd(II)) were prepared with the ligand in a 1:1 (M:L) ratio using an aqueous ethanol solution. The complexes were characterized by FT‐IR, UV–Vis, mass spectrometry, and elemental analysis (C, H, N). Additionally, <sup>1</sup>H NMR spectroscopy was employed for Cd(II) complex. Antimicrobial activity of the ligand and its metal complexes against </p> ... Show More
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Publication Date
Thu Oct 03 2024
Journal Name
Applied Organometallic Chemistry
Synthesis, Characterization, Molecular Docking, Cytotoxicity, and Antimicrobial Activity of Schiff Base Ligand and Its Metal Complexes
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A Schiff base ligand (L) was synthesized via condensation of N-( 1-naphthyl) ethylenediamine dihydrochloride with phthalaldehyde. The ligand was characterized by FT-IR, UV–Vis, 1H NMR, mass spectrometry, and elemental analysis (C, H, N). Five metal complexes (Co(II), Ni(II), Cu(II), Zn(II), and Cd(II)) were prepared with the ligand in a 1:1 (M:L) ratio using an aqueous ethanol solution. The complexes were characterized by FT-IR, UV–Vis, mass spectrometry, and elemental analysis (C, H, N). Additionally, 1H NMR spectroscopy was employed for Cd(II) complex. Antimicrobial activity of the ligand and its metal complexes against pathogenic bacteria (K. pneumoniae, E. coli, S. aureus, and S. epidermidis) and fungus (C. albicans) were evaluated

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Publication Date
Thu Oct 03 2024
Journal Name
Applied Organometallic Chemistry
Synthesis, Characterization, Molecular Docking, Cytotoxicity, and Antimicrobial Activity of Schiff Base Ligand and Its Metal Complexes
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ABSTRACT<p>A Schiff base ligand (L) was synthesized via condensation of <italic>N</italic>‐(1‐naphthyl)ethylenediamine dihydrochloride with phthalaldehyde. The ligand was characterized by FT‐IR, UV–Vis, <sup>1</sup>H NMR, mass spectrometry, and elemental analysis (C, H, N). Five metal complexes (Co(II), Ni(II), Cu(II), Zn(II), and Cd(II)) were prepared with the ligand in a 1:1 (M:L) ratio using an aqueous ethanol solution. The complexes were characterized by FT‐IR, UV–Vis, mass spectrometry, and elemental analysis (C, H, N). Additionally, <sup>1</sup>H NMR spectroscopy was employed for Cd(II) complex. Antimicrobial activity of the ligand and its metal complexes against </p> ... Show More
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Scopus (24)
Crossref (17)
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