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 effect of short range correlations on the inelastic longitudinal Coulomb form
factors for the lowest four excited 2+ states in 18O is analyzed. This effect (which
depends on the correlation parameter β) is inserted into the ground state charge
density distribution through the Jastrow type correlation function. The single particle
harmonic oscillator wave function is used with an oscillator size parameter b. The
parameters β and b are, considered as free parameters, adjusted for each excited state
separately so as to reproduce the experimental root mean square charge radius of
18O. The model space of 18O does not contribute to the transition charge density. As
a result, the inelastic Coulomb form factor of 18
A geographic information system (GIS) is a very effective management and analysis tool. Geographic locations rely on data. The use of artificial neural networks (ANNs) for the interpretation of natural resource data has been shown to be beneficial. Back-propagation neural networks are one of the most widespread and prevalent designs. The combination of geographic information systems with artificial neural networks provides a method for decreasing the cost of landscape change studies by shortening the time required to evaluate data. Numerous designs and kinds of ANNs have been created; the majority of them are PC-based service domains. Using the ArcGIS Network Analyst add-on, you can locate service regions around any network
... Show MoreThis paper presents an enhancement technique for tracking and regulating the blood glucose level for diabetic patients using an intelligent auto-tuning Proportional-Integral-Derivative PID controller. The proposed controller aims to generate the best insulin control action responsible for regulating the blood glucose level precisely, accurately, and quickly. The tuning control algorithm used the Dolphin Echolocation Optimization (DEO) algorithm for obtaining the near-optimal PID controller parameters with a proposed time domain specification performance index. The MATLAB simulation results for three different patients showed that the effectiveness and the robustness of the proposed control algorithm in terms of fast gene
... Show MoreCriteria to be met in selecting the obtimal areas for generating alternative electric energy from wind
In this work, a fiber-optic biomedical sensor was manufactured to detect hemoglobin percentages in the blood. SPR-based coreless optical fibers were developed and implemented using single and multiple optical fibers. It was also used to calculate refractive indices and concentrations of hemoglobin in blood samples. An optical fiber, with a thickness of 40 nanometers, was deposited on gold metal for the sensing area to increase the sensitivity of the sensor. The optical fiber used in this work has a diameter of 125μm, no core, and is made up of a pure silica glass rod and an acrylate coating. The length of the fiber was 4cm removed buffer and the splicing process was done. It is found in practice that when the sensitive refractive i
... Show MoreThe experimental proton resonance data for the reaction P+48Ti have been used to calculate and evaluate the level density by employed the Gaussian Orthogonal Ensemble, GOE version of RMT, Constant Temperature, CT and Back Shifted Fermi Gas, BSFG models at certain spin-parity and at different proton energies. The results of GOE model are found in agreement with other, while the level density calculated using the BSFG Model showed less values with spin dependence more than parity, due the limitation in the parameters (level density parameter, a, Energy shift parameter, E1and spin cut off parameter, σc). Also, in the CT Model the level density results depend mainly on two parameters (T and ground state back shift energy, E0), which are app
... Show MoreThe aim of this research is to estimate the parameters of the linear regression model with errors following ARFIMA model by using wavelet method depending on maximum likelihood and approaching general least square as well as ordinary least square. We use the estimators in practical application on real data, which were the monthly data of Inflation and Dollar exchange rate obtained from the (CSO) Central Statistical organization for the period from 1/2005 to 12/2015. The results proved that (WML) was the most reliable and efficient from the other estimators, also the results provide that the changing of fractional difference parameter (d) doesn’t effect on the results.
This research is to take advantage of the performance capabilities which the piano has become famous with and transfer the impact of that advantage to the possibilities of playing the violin. The research aims to introduce the effect of using the piano on the development of the violinists' musical potential. The research, in its literature, focuses on the interpretation of the impact on the possibility of both instruments (piano and violin) in two main sections: the piano (its origin, potential and role in music) and the violin (its origin, potential and role in music). The procedures of the research consisted of presenting a special analysis of a questionnaire consisting of a number of questions presented by the researcher to her resear
... Show MoreThe Study aims at evaluating the efficiency of the regional transportation net in Al-mahmoodiya Qadaa center. The bus station of the Qadaa center is suffering from heavy traffic jam, which is due to the ongoing movement of the adjacent provinces, particularly the small cities. They vary in the degree of their link by the regional transportation net that links the province with the centers of big cities. That affects the traffic flow of the civilians of these cities and their daily activities in hierarchical way To achieve the purpose of the study, a questionnaire has been constructed to collect data through selecting a random sample including the passengers who are coming to the bus station in Al-Mahmoodiya center to know the flo
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