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.
Objective: Schiff’s and Mannich bases of isatins are an important group of heterocyclic compounds which are of great importance in medicinal chemistry as antimicrobial agents. In the vision of these facts, new bis-Schiff bases and Mannich bases of isatins were synthesized. Methods: Three different bis-Schiff bases (3a-c) have been synthesized by reacting isatin, 5-fluoroisatin and 5-methoxy isatin with thiophene-2- carboxaldehyde using hydrazine hydrate to link between the carbonyl compounds, and then these bis- Schiff bases were condensed with two different secondary amines (piperidine and morpholine) separately, and formaldehyde to form the Mannich bases (4a-c and 5a-f), respectively. Results: The structures of the newly synthesized com
... Show MoreA new azo dye, 5,5-[1,2-phenylenebis(2,1-biazenediyl)]bis[8-quinolino], was synthesized by reacting the diazonium salt of o-phenylenediamine with 8-hydroxyquinoline. The ligand was subsequently used to prepare a series of metal complexes with V(IV), Fe(III), Cr(III), Mn(II), Mo(VI), and Ru(III). The ligand was characterized using 1H and 3C-NMR spectroscopy, while the metal complexes were analyzed using UV-Vis, FT-IR, and mass spectrometry, along with thermal analysis (TGA, DSC), (C.H.N.), conductivity measurements, magnetic susceptibility, and metal and chlorine content analysis, the results indicated that the ligand exhibits tetracoordination. The complexes predominantly formed octahedral geometries, except for the vanadium complex, which
... Show MoreTwo ligand ortho-amino phenyl thio benzyl (L1) and 1,3 bis (ortho - amino phenyl thio ) acetone (L2) and their complexes have been prepared and characterized . The L1 ligand is lossing phenyl group on complexcation and forming 1,2 bis (ortho - amino phenyl thio ) ethane L3 and this tetrahedrally coordinated to the metal ion ( M+2 = Ni , Cu , Cd ) and octahedrally coordinated with mercury and cobalt ions , while the ligand L2 is behave as tridentate ligand forming octahedrally around chrome metal ion . Structural , diagnosis were established by i.r , Uv- visible , conductivity elemental analysis and (mass spectra , H nmr spectra for( L1 , L2 ) .
In this paper some chalcones (C1-C8) are prepared based on the reaction of one mole of substituted acetophenone with one mole of substituted benzaldehydes in the presence of (40%) sodium hydroxide as a base. Pyrazolines (P1–P8) are prepared from the reaction of chalcones (C1-C8) with hydrazine hydrate. Isoxazoline (I1-I8) is prepared from the reaction of chalcones (C1-C8) with hydroxyl amine hydrochloride in the presence of (10%) sodium hydroxide as a base. These compounds are characterized by using various physical and spectral methods. The compounds are screened for their in vitro antibacterial activity using gram-positive bacteria and gram-negative bacteria. Several derivatives of pyrazolines and isoxazolines are produced well to moder
... Show MoreThe preparation of a new Azo compounds of highly conjugated dimeric and polymeric liquid crystal to achieve the crystalline characteristics Which have structures assigned based on elemental analysis, IR 1HNMR and CHNS-O while mesogenic properties have been set for DSC and hot-stage polarizing optical microscopy. The compounds show enantiotropicnematic phase being displayed. The compounds show photoluminescence properties in the organic solution at room temperature, with the fluorescence band centered around 400 nm.
New substituted coumarins derivatives were synthesized by using nitration reaction to produce different nitro coumarin isomers which were separated from these isomers by using different solvent, and the reduction of nitro compounds was done to give corresponding amino coumarins. Temperature and reaction time of reaction were very important factors in determining the most productive nitro isotopes. A low temperature for three hours was sufficient to give a high product of a compound 6-nitro coumarin while increasing the temperature for a period of twenty-four hours that gave a high product of 8-nitro-coumarin. The synthesized compounds were confirmed by FT-IR,1 H-NMR, and13 C-NMR spectroscopy and all final compounds were tested for their ant
... Show MoreThe right to property is one of the most fundamental rights enjoyed by individuals, and most national constitutions and laws, as well as international conventions, have to be respected and protected only in accordance with the economic and social development of the country (the so-called public benefit) and in return for just compensation. What is fair compensation?
Expected to The organizational commitment by employees increases their loyalty towards their organization and thus contribute to enhancing their performance , therefore this study aimed to discover the relationship and the impact between the organizational commitment (emotional commitment, standard commitment, continuous commitment) and the performance of employees in the company researched, additional to know the available organizational commitment levels of employees in the company researched and its impact on the performance of employees, Research was conducted at the General Company for products in the dairy to achieve the goals of research has been developed questionnaire conation (22 ) items to collect data from the study s
... Show MoreThe planning for the formation of administrative policies and guidance through leadership are important things for managing administrative processes and sporting activities. As both contribute in the stability of the administrative conditions, and their development in the sport federations, whether they both were attentive about team and individual Olympic Games. The two researchers observe that, there is a variation in the correct way of application. Particularly in the formulation of administrative policies and leadership describing it as, modern management standards for both team and individual Olympic Games in the Iraqi National Olympic Committee. That led to cause a misconception and lack of clarity for some administrators of those uni
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