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.
A batch and flow injection (FI) spectrophotometric methods are described for the determination of barbituric acid in aqueous and urine samples. The method is based on the oxidative coupling reaction of barbituric acid with 4-aminoantipyrine and potassium iodate to form purple water soluble stable product at λ 510 nm. Good linearity for both methods was obtained ranging from 2 to 60 μg mL−1, 5–100 μg mL−1 for batch and FI techniques, respectively. The limit of detection (signal/noise = 3) of 0.45 μg mL−1 for batch method and 0.48 μg mL−1 for FI analysis was obtained. The proposed methods were applied successfully for the determination of barbituric acid in tap water, river water, and urine samples with good recoveries of 99.92
... Show MoreDensity Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.
Objective: To determine the effect of instructional program on infertile women's knowledge regarding
diagnostic and therapeutic intervention for infertility.
Methodology: Non-probability (purposive sample) of (100) infertile women, who visit Kamal Al-Samaraee Hospital/
fertility and IVF center. The data are collected through the use of constructed questionnaire, which included:
demographic characteristics, social status, previous medical history, reproductive status, sexual status and questions
regarding women’s knowledge about infertility. Instrument validity and reliability was determined. Data were
collected through the use of questionnaire, the application of the instructional program was done for the study group<
While traditional energy sources such as oil, coal, and natural gas drive economic growth, they also seriously affect people’s health and the environment. Renewable energies (RE) are presently seen as an efficient choice for attaining long-term sustainability in development. They provide an adequate response to climate change and supply sufficient electricity. The current situation in Iraq results from a decades-long scarcity of reliable electricity, which has impacted various industries, including agriculture. There are diverse prospects for using renewable energy sources to address the present power crisis. The economic and environmental impacts of renewable energy systems were investigated in this study by using the solar pumpi
... Show MoreIn this paper we estimate the coefficients and scale parameter in linear regression model depending on the residuals are of type 1 of extreme value distribution for the largest values . This can be regard as an improvement for the studies with the smallest values . We study two estimation methods ( OLS & MLE ) where we resort to Newton – Raphson (NR) and Fisher Scoring methods to get MLE estimate because the difficulty of using the usual approach with MLE . The relative efficiency criterion is considered beside to the statistical inference procedures for the extreme value regression model of type 1 for largest values . Confidence interval , hypothesis testing for both scale parameter and regression coefficients
... Show MoreThe aim of the present study is to examine the effectiveness of a proposed unite in voluntary work in enhancing critical thinking skills and the attitudes towards responsible citizenship among eighth grade female students in the Sultanate of Oman. In order to collect the study data, the researchers employed a quasi-experimental research design with twenty female students from Al-Sideeqah bint Al-Sideeq for basic education school. The research data were collected via a critical thinking test that consisted of twenty-five items and a scale of twenty items under three different dimensions, which aimed to measure students' attitudes towards responsible citizenship. The researchers implemented these two instruments as pre- and post the experi
... Show Moreيهدف البحث الى صياغة استراتيجية اعلامية لمواجهة اعلام التنظيمات الارهابية
Practicing physical activity is a very necessary requirement for all segments of society. . Many individuals, regardless of environment, age and gender, are exposed to joint diseases and injuries and pain in the neck for many and varied reasons. Treatment methods and techniques vary according to the severity of the injury, as therapeutic exercises, including stretching exercises, specifically fixed ones, are one of the ways to eliminate cases of muscle and joint dysfunction. Many individuals, regardless of environment, age and gender, are exposed to joint diseases and injuries and pain in the neck for many and varied reasons. Treatment methods and techniques differ according to the severity of the injury, as therapeutic exercises, including
... Show MoreArab translators have always paid great attention to the translation of the Persian literary genres, in particular, contemporary Iranian novels. They have always translated for the most prominent Iranian novelists such as Jalal Al Ahmad, Sadiq Hidayat, Mahmoud Dowlatabadi, Bozorg Alavi, Ismail Fasih, Houshang Golshiri, Gholam-Hossein Saedi, Simin Daneshvar, Sadiq Chubak, Samad Behrangi and others that have succeeded in perfectly picturing the Iranian society.
Within the perspectives of Arab translators and by using the descriptive - analytical approach, the present study provides an analytical study of the translation into Arabic some of the modern Persian novels. Moreove
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