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.
This research dealt with the subject of negotiation skills of employees in public relations departments which is one of many skills supposed to be available to these employees. These skills combined help in the success of the job of public relations departments; and give them an important and vital role within the roles distributed in the departments of any government institution wither is governmental or non-governmental.
Negotiation is a skill that requires intelligence, tact, culture, information, intuition, and knowing to use the means of communication to access the information that is useful in reaching satisfactory results
... Show MoreIn this study, we focused on the random coefficient estimation of the general regression and Swamy models of panel data. By using this type of data, the data give a better chance of obtaining a better method and better indicators. Entropy's methods have been used to estimate random coefficients for the general regression and Swamy of the panel data which were presented in two ways: the first represents the maximum dual Entropy and the second is general maximum Entropy in which a comparison between them have been done by using simulation to choose the optimal methods.
The results have been compared by using mean squares error and mean absolute percentage error to different cases in term of correlation valu
... Show MoreThe game of volleyball requires the formation of new motor responses, which in turn requires special physical characteristics in the performance of that skill, and the correct and accurate performance during the performance of the skills of passing from the top and smash serve in volleyball cannot be developed or improved without a good level of accuracy and what is required to perform the movements in terms of responses to the defense and attack movements. Therefore, the researchers decided to identify the type of relationship between the motor response speed with the performance accuracy of the skills of passing from the top and the smash serve in volleyball. The research aims to: 1. Identifying the motor response speed of fourth-stage s
... Show MoreCovalent modification of protein by drugs may disrupt self-tolerance, leading to lymphocyte activation. Until now, determination of the threshold required for this process has not been possible. Therefore, we performed quantitative mass spectrometric analyses to define the epitopes formed in tolerant and hypersensitive patients taking the β-lactam antibiotic piperacillin and the threshold required for T cell activation. A hydrolyzed piperacillin hapten was detected on four lysine residues of human serum albumin (HSA) isolated from tolerant patients. The level of modified Lys541 ranged from 2.6 to 4.8%. Analysis of plasma from hypersensitive patients revealed the same pattern and leve
Simple, cheap, sensitive, and accurate kinetic- spectrophotometric method has been developed for the determination of naringenin in pure and supplements formulations. The method is based on the formation of Prussian blue. The product dye exhibits a maximum absorbance at 707 nm. The calibration graph of naringenin was linear over the range 0.3 to 10 µg ml-1 for the fixed time method (at 15 min) with a correlation coefficient (r) and percentage linearity (r2%) were of 0.9995 and 99.90 %, respectively, while the limit of detection LOD was 0.041 µg ml-1. The method was successfully applied for the determination of naringenin in supplements with satisfac
... Show MoreThis search aim to measure Hardness for Epoxy resin and for unsaturated Polyester resin as base materials for composite Hybrid and the materials used is Hybrid fiber Carbon-Kevlar. The Hand Lay-up method was used to manufacture plates of Epoxy resin (EP) and unsaturated Polyester EP,UPE backed by Hybrid fiber (Carbon-Kevlar) and with small volume fraction 5,10 and 15 for every there are Layer of fibers (1,2 and 3). The hardness test was count for material EP, UPE resin and there composites and that we notice that the Hardness (HB) decreased with increase of temperatures.
Thin film solar cells are preferable to the researchers and in applications due to the minimum material usage and to the rising of their efficiencies. In particular, thin film solar cells, which are designed based one transition metal chalcogenide materials, paly an essential role in solar energy conversion market. In this paper, transition metals with chalcogenide Nickel selenide termed as (NiSe2/Si) are synthesized. To this end, polycrystalline NiSe2 thin films are deposited through the use of vacuum evaporation technique under vacuum of 2.1x10-5 mbar, which are supplied to different annealing temperatures. The results show that under an annealed temperature of 525 K,
... Show MoreThe radial wave function R(r) and the radial distribution function P(r) as a function of (r), for the Hydrogen atom was calculated for several atomic state (1s,2s,2p,3s,3p,3d) The results were compared with Hydrogen like atom(He+,Li+2,Be+3).