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 current research aims to identify the degree to which a sample of managers in public organizations appreciated the level of application of the service leadership style from their point of view, and its relationship to the customer satisfaction index in light of the (Covid-19) pandemic, to achieve this, the researcher followed the experimental approach by applying a questionnaire that included two axes, The first: to measure the level of service leadership according to the scale (D. Van Dierendonck and I. Nuijten, 2011), which includes (8) dimensions (empowerment, stand back, accountability, courage, forgiveness, Authenticity, humility, stewardship). The second axis: to measure the level of customer satisfaction according to (Askim, 2004
... Show MoreA phytoremediation experiment was carried out with kerosene as a model for total petroleum hydrocarbons. A constructed wetland of barley was exposed to kerosene pollutants at varying concentrations (1, 2, and 3% v/v) in a subsurface flow (SSF) system. After a period of 42 days of exposure, it was found that the average ability to eliminate kerosene ranged from 56.5% to 61.2%, with the highest removal obtained at a kerosene concentration of 1% v/v. The analysis of kerosene at varying initial concentrations allowed the kinetics of kerosene to be fitted with the Grau model, which was closer than that with the zero order, first order, or second order kinetic models. The experimental study showed that the barley plant designed in a subsu
... Show MoreReverse Osmosis (RO) has already proved its worth as an efficient treatment method in chemical and environmental engineering applications. Various successful RO attempts for the rejection of organic and highly toxic pollutants from wastewater can be found in the literature over the last decade. Dimethylphenol is classified as a high-toxic organic compound found ubiquitously in wastewater. It poses a real threat to humans and the environment even at low concentration. In this paper, a model based framework was developed for the simulation and optimisation of RO process for the removal of dimethylphenol from wastewater. We incorporated our earlier developed and validated process model into the Species Conserving Genetic Algorithm (SCG
... Show MoreApple slice grading is useful in post-harvest operations for sorting, grading, packaging, labeling, processing, storage, transportation, and meeting market demand and consumer preferences. Proper grading of apple slices can help ensure the quality, safety, and marketability of the final products, contributing to the post-harvest operations of the overall success of the apple industry. The article aims to create a convolutional neural network (CNN) model to classify images of apple slices after immersing them in atmospheric plasma at two different pressures (1 and 5 atm) and two different immersion times (3 and again 6 min) once and in filtered water based on the hardness of the slices usin
Hydrate dissociation equilibrium conditions for carbon dioxide + methane with water, nitrogen + methane with water and carbon dioxide + nitrogen with water were measured using cryogenic sapphire cell. Measurements were performed in the temperature range of 275.75 K–293.95 K and for pressures ranging from 5 MPa to 25 MPa. The resulting data indicate that as the carbon dioxide concentration is increased in the gas mixture, the gas hydrate equilibrium temperature increases. In contrast, by increasing the nitrogen concentration in the gas mixtures containing methane or carbon dioxide decreased the gas hydrate equilibrium temperatures. Furthermore, the cage occupancies for the carbon dioxide + methane system were evaluated using the Van der Wa
... Show MoreThe behavior corrosion inhibition of aluminum alloy (Al6061) in acidic (0.1 M HCl) and saline (3.5% NaCl) solutions was investigated in the absence and the presence of expired diclofenac sodium drug (DSD) as a corrosion inhibitor. The influence of temperature and was studied using electrochemical techniques. In addition, scanning electron microscopy (SEM) was used to study the surface morphology. The results showed that DSD acted as a powerful inhibitor in acidic solutions, while a moderate influence was observed with saline one. Maximum inhibition efficiency was 99.99 and 83.32% in acidic and saline solutions at 150 ppm of DSD, respectively. Corrosion current density that obtained using electrochemical technique was increased with temperat
... Show MoreAutorías: Wafaa Sabah Mohammed Al-Khafaji, Fatimah Hameed Kzar Al-Masoodi, Suadad Ibrahim Suhail Al-Kinani. Localización: Revista iberoamericana de psicología del ejercicio y el deporte. Nº. 3, 2023. Artículo de Revista en Dialnet.