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 study aims to know the types of insects belonging to the Sphaeroceridae family. During this study, one species registered for this family for the first time to Iraq (New genus and species). It is using two methods of killing are injurious machine (knife) and toxic substance (strychnine). Four areas within Karbala governorate studied and identified to know their spread and time of presence on the body during the stages of decomposition. During this experiment, the bodies of dogs used to identify types of insects attracted to the body during four seasons. The results indicated the presence of the species
the research was exposed to a study the importance of the role of the supportive entities in providing the useful information to the tax administration and their ability to extend the level of the tax base of taxpayers, through the improvement of the tax payers determination and their tax settle for the purpose of increasing the tax revenue, and shed light on the legal evidence through which these entities become officially assigned to perform a supplementary task to the General Committee for Taxes GCT, to help it to perform its task efficiently, and to study the reasons of the weak cooperation of the supportive entities and their reluctance to provide useful information which leads to limiting the tax base.
The research data hav
... Show MoreThe atomic properties have been studied for He-like ions (He atom, Li+, Be2+ and B3+ions). These properties included, the atomic form factor f(S), electron density at the nucleus , nuclear magnetic shielding constant and diamagnetic susceptibility ,which are very important in the study of physical properties of the atoms and ions. For these purpose two types of the wave functions applied are used, the Hartree-Fock (HF) waves function (uncorrelated) and the Configuration interaction (CI) wave function (correlated). All the results and the behaviors obtained in this work have been discussed, interpreted and compared with those previously obtained.
An analytical expression for the charge density distributions is derived based on the use of occupation numbers of the states and the single particle wave functions of the harmonic oscillator potential with size parameters chosen to reproduce the observed root mean square charge radii for all considered nuclei. The derived expression, which is applicable throughout the whole region of shell nuclei, has been employed in the calculations concerning the charge density distributions for odd- of shell nuclei, such as and nuclei. It is found that introducing an additional parameters, namely and which reflect the difference of the occupation numbers of the states from the prediction of the simple shell model leads to obtain a remarkabl
... Show MoreAntibacterial substances belong to a group of compounds that attack dangerous microorganisms. Therefore, killing bacteria or reducing their metabolic activity will lessen their adverse effects on a biological system. They originated from either synthetic materials, microbes, or mold. Many of these medications treat the gram-negative bacteria from the critical precedence group, such as pseudomonas, carbapenem-resistant acinetobacter, and enterobacterales. This study aims to investigate the simultaneous analysis of specific antibacterial spectrophotometrically. The WHO maintains this list of priority infections with antibiotic resistance. Drug combinations in single dosage forms are becoming increasingly popular in the pharmaceutical industry
... Show MorePathology reports are necessary for specialists to make an appropriate diagnosis of diseases in general and blood diseases in particular. Therefore, specialists check blood cells and other blood details. Thus, to diagnose a disease, specialists must analyze the factors of the patient’s blood and medical history. Generally, doctors have tended to use intelligent agents to help them with CBC analysis. However, these agents need analytical tools to extract the parameters (CBC parameters) employed in the prediction of the development of life-threatening bacteremia and offer prognostic data. Therefore, this paper proposes an enhancement to the Rabin–Karp algorithm and then mixes it with the fuzzy ratio to make this algorithm suitable
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