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.
There is no doubt that Jane Austen is one of the most studied authors of the late 18th and early 19th centuries. Her female characters have been extensively studied and they seem to have aroused much interest as manifestations of the conduct of their time. Her heroines have realized that there were many mistakes in the rules of conduct that controlled and restricted their behaviors. Thus, they have found no fault in correcting these mistakes, by behaving naturally without acting. Elizabeth Bennet the heroine of Pride and Prejudice and Marianne Dashwood of Sense and Sensibility are the chosen examples of that kind of women.
Graphite Coated Electrodes (GCE) based on molecularly imprinted polymers were fabricated for the selective potentiometric determination of Risperidone (Ris). The molecularly imprinted (MIP) and nonimprinted (NIP) polymers were synthesized by bulk polymerization using (Ris.) as a template, acrylic acid (AA) and acrylamide (AAm) as monomers, ethylene glycol dimethacrylate (EGDMA) as a cross-linker and benzoyl peroxide (BPO) as an initiator. The imprinted membranes and the non-imprinted membranes were prepared using dioctyl phthalate (DOP) and Dibutylphthalate (DBP) as plasticizers in PVC matrix. The membranes were coated on graphite electrodes. The MIP electrodes using
... Show MoreA spectrophotometric determination of azithromycin was optimized using the simplex model. The approach has been proven to be accurate and sensitive. The analyte has been reacted with bromothymol blue (BTB) to form a colored ion pair which has been extracted in chloroform in a buffer medium of pH=4 of potassium phthalate. The extracted colored product was assayed at 415 nm and exhibited a linear quantification range over (1 - 20) g/ml. The excipients did not exhibit any interferences with the proposed approach for assaying azithromycin in pharmaceutical formulations.
The study aims to analyze computer textbooks content for preparatory stage according to the logical thinking. The researcher followed the descriptive analytical research approach (content analysis), and adopted an explicit idea during the analysis process. One of the content analysis tools which was designed based on mental processes employed during logical thinking has utilized to figure out the study results. The findings revealed that logical thinking skills formed (52%) in fourth preparatory textbook and (47%) in fifth preparatory textbook.
This paper deals with the thirteenth order differential equations linear and nonlinear in boundary value problems by using the Modified Adomian Decomposition Method (MADM), the analytical results of the equations have been obtained in terms of convergent series with easily computable components. Two numerical examples results show that this method is a promising and powerful tool for solving this problems.
In this research velocity of moving airplane from its recorded digital sound is introduced. The data of sound file is sliced into several frames using overlapping partitions. Then the array of each frame is transformed from time domain to frequency domain using Fourier Transform (FT). To determine the characteristic frequency of the sound, a moving window mechanics is used, the size of that window is made linearly proportional with the value of the tracked frequency. This proportionality is due to the existing linear relationship between the frequency and its Doppler shift. An algorithm was introduced to select the characteristic frequencies, this algorithm allocates the frequencies which satisfy the Doppler relation, beside that the tra
... Show MoreSolar energy is the most abundant renewable energy source. This energy can be converted directly into electricity using solar panels. The fixed tilt solar panels are the most practical and the most widely installed throughout the world. Optimum tilt angle calculation has the advantage that it does not use expensive solar trackers. This research calculates the seasonal optimum tilt angle of solar panels for 17 cities in Iraq and 83 cities in 83 countries distributed around the world. Solar Panel Angle Calculator program was used in calculating the optimum tilt angles from vertical. The optimum tilt angle varies between 6° and 112° throughout the year. This angle for winter, spring/ autumn and summer seasons are found to be between
... Show MoreThe objective of this research is to know the economic feasibility of hydroponics technology by estimating the expected demand for green forage for the years 2021-2031 as well as Identify and analyze project data and information in a way that helps the investor make the appropriate investment decision in addition to preparing a detailed technical preliminary study for the cultivar barley project focusing on the commercial and financing aspects and the criteria that take into account the risks and uncertainties . that indicating the economic feasibility of the project to produce green forage using hydroponics technology. Cultured barley as a product falls within the blue ocean strategy. Accordingly, the research recommends the necess
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