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.
The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and
... Show MoreIn this work, InSe thin films were deposited on glass substrates by thermal evaporation technique with a deposit rate of (2.5∓0.2) nm/sec. The thickness of the films was around (300∓10) nm, and the thin films were annealed at (100, 200 and 300)°C. The structural, morphology, and optical properties of Indium selenide thin films were studied using X-ray diffraction, Scanning Electron Microscope and UV–Visible spectrometry respectively. X-ray diffraction analyses showed that the as deposited thin films have amorphous structures. At annealing temperature of 100°C and 200°C, the films show enhanced crystalline nature, but at 300°C the film shows a polycrystalline structure with Rhombohedral phas
Background: Toxin-producing Shiga Escherichia coli has been identified as a new foodborne pathogen that poses a significant health risk to humans. Shiga toxin-producing Escherichia coli can be found in raw cow milk and its derivatives. A small number of Escherichia coli strains that produce shiga toxin are pathogenic. Aim of study: The study aimed to see if there were any virulence genes in 50 milk samples that were typical of Entero-haemorrhagic E. coli and evaluate the Myrtus communis effects on these bacteria. Materials and Method: Milk samples were used to isolate E. coli bacteria (n= 27), biochemically analyzed, and genetically screened for virulence genes using a multiplex (PCR). The hydro-alcoholic extraction of Myrtus communis leave
... Show MoreThe primary function of commercial banks is the process of converting liquid liabilities such as deposits to illiquid assets, (also known as a loan), liquid assets, (aka cash and cash equivalent) in a balanced manner between liquid and illiquid assets, that guaranteed the preservation of the rights of depositors and the bank and not by converting liquid liabilities into liquid assets in a very large percentage. This comes from its role as depository and intermediary institutions between supply and demand, therefore, we find that the high indicators of bank liquidity and solvency may reflect a misleading picture of the status of commercial banks, to some extent in terms of the strength of their balance sheets and
... Show MoreHerein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound
A specific, sensitive and new simple method was used for the determination of methyldopa in pure and pharmaceutical formulations by using continuous flow injection analysis. This method is based on formation of ion pair compound between methyldopa and potassium hexacyanoferrate in acidic medium to obtain a yellow precipitate complex using long distance chasing photometer (NAG-ADF-300-2). The linear range for calibration graph was 0.05-35 mmol/L for cell A and 0.05-25 mmol/L for cell B, and LOD 1.4292 µg /200 µL for both cells with correlation coefficient (r) 0.9981 for cell A and 0.9994 for cell B, RSD% was lower than 0.5 % for n=8 for. The results were compared with classical method UV-Spectrophotometric at λ max=280 nm and turbi
... Show MoreIn This paper, CuO thin films having different thickness (250, 300 , 350 and 400) nm were deposited on glass substrates by thermal vacuum evaporator. The thermal oxidation of this evaporated film was done in heated glass at temperature (300 in air at one hour. The study of X-ray diffraction investigated all the exhibit polycrystalline nature with monoclinic crystal structure include uniformly grains. Thin film’s internal structure topographical and optical properties. Furthermore, the crystallization directions of CuO (35.54 , 38.70 ) can be clearly observed through an X-ray diffraction analysis XRD, Atomic Force Microscope AFM (topographic image) showed that the surface Characteristics , thin films crystals grew with increases in either
... Show MoreA New developed technique to estimate the necessary six elastic constants of homogeneous laminate of special orthotropic properties are presented in this paper for the first time. The new approach utilizes the elasto-static deflection behavior of composite cantilever beam employing the famous theory of Timoshenko. Three extracted strips of the composite plate are tested for measuring the bending deflection at two locations. Each strip is associated to a preferred principal axis and the deflection is measured in two orthogonal planes of the beam domain. A total of five trails of testing is accomplished and the numerical results of the stiffness coefficients are evaluated correctly under the contribution of the macromechanic
... Show MoreNeed organizations today to move towards strategic thinking which means analyzing situations faced by particular challenges of change in the external environment, which makes it imperative for The Organization That to reconsider their strategies and orientations and operations, a so-called re-engineering to meet those challenges and pressures, to try to achieve improvement root in the installation of the organization and methodscompletion of its work towards achieving high levels of performance and that is reflected to achieve its objectives, and this is what aims to Current search to deal with implications characteristics of strategic thinking in the stages of application re-engineering business of the company General Industries
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