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.
Data generated from modern applications and the internet in healthcare is extensive and rapidly expanding. Therefore, one of the significant success factors for any application is understanding and extracting meaningful information using digital analytics tools. These tools will positively impact the application's performance and handle the challenges that can be faced to create highly consistent, logical, and information-rich summaries. This paper contains three main objectives: First, it provides several analytics methodologies that help to analyze datasets and extract useful information from them as preprocessing steps in any classification model to determine the dataset characteristics. Also, this paper provides a comparative st
... Show MoreThe aim of the present study was to develop theophylline (TP) inhalable sustained delivery system by preparing solid lipid microparticles using glyceryl behenate (GB) and poloxamer 188 (PX) as a lipid carrier and a surfactant respectively. The method involves loading TP nanoparticles into the lipid using high shear homogenization – ultrasonication technique followed by lyophilization. The compositional variations and interactions were evaluated using response surface methodology, a Box – Behnken design of experiment (DOE). The DOE constructed using TP (X1), GB (X2) and PX (X3) levels as independent factors. Responses measured were the entrapment efficiency (% EE) (Y1), mass median
... Show MoreThe purpose of this work is to concurrently estimate the UVvisible spectra of binary combinations of piroxicam and mefenamic acid using the chemometric approach. To create the model, spectral data from 73 samples (with wavelengths between 200 and 400 nm) were employed. A two-layer artificial neural network model was created, with two neurons in the output layer and fourteen neurons in the hidden layer. The model was trained to simulate the concentrations and spectra of piroxicam and mefenamic acid. For piroxicam and mefenamic acid, respectively, the Levenberg-Marquardt algorithm with feed-forward back-propagation learning produced root mean square errors of prediction of 0.1679 μg/mL and 0.1154 μg/mL, with coefficients of determination of
... Show MoreMany international companies have branches or agencies in Iraq and have large market shares, and this has contributed to the increase in the import of these companies' products. This process created an additional problem of handling a large number of expired or defective products. There are many methods that contribute significantly to reducing these problems. The most prominent of these is the activation of reverse logistics options in Iraq by international and local companies. This research aims to conduct a survey of the reverse logistics options approved by some local and international companies and compare between them. This paper found that Amaron, Hitachi, Apple, Samsung and Huawei have limited options for reverse logistics and that
... Show MoreThat the child in the early years of his life learns a lot of experiences that help him
grow properly, and if the availability of the child family atmosphere full of love and affection
and trust he was able to grow healthy growth and is in accordance with itself and with the
community in which they live, and stop method of the child in the expression of fear on the
nature of situation and on the theme of fear and the reaction of those around the child as well
as the vague positions that can not a child from its interpretation raises his fear, and its lead in
life are the kindergarten of the growing concerns him, causing his social concern, therefore,
targeted current research to identify patterns of parental care(mot
This paper reports experimental and computational fluid dynamics (CFD) modelling studies to investigate the effect of the swirl intensity on the heat transfer characteristics of conventional and swirl impingement air jets at a constant nozzle-to-plate distance ( L = 2 D). The experiments were performed using classical twisted tape inserts in a nozzle jet with three twist ratios ( y = 2.93, 3.91, and 4.89) and Reynolds numbers that varied from 4000 to 16000. The results indicate that the radial uniformity of Nusselt number (Nu) of swirl impingement air jets (SIJ) depended on the values of the swirl intensity and the air Reynolds number. The results also revealed that the SIJ that was fitted with an insert of y = 4.89, which correspo
... Show MoreGiardiasis is an infection caused by the protozoan flagellate parasite Giardia spp. in the intestine. G duodenalis, a species complex of diverse genotypes that tend to demonstrate host specificity, is responsible for most veterinary health related infections; production animals, companion animals, and wildlife can all be infected. Abdominal pain and diarrhea, typically accompanied by steatorrhea, are the most common symptoms of Giardiasis. Cysts or antigens in feces are commonly used to diagnose the disease. Treatment regimens vary and are dependent on the indication. Control methods must include hygiene measures. Despite direct evidence of Giardia sp transmission to humans via polluted water supplies, our analysis will focus on some r
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