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.
Abstract:
The research aims to achieve the basis of tax justice by making a comparison between the tax accounting process according to the application of the International Financial Reporting Standard IFRS15 and the tax accounting procedures currently used in the General Authority for Taxes to determine the annual and total tax differences, to give credibility and enhance transparency in the reports and financial statements of companies Long-term contracts when prepared in accordance with the requirements of applying the international standard IFRS15 “Revenue from Contracts with Customers”, which increases the possibility of relying on them when calculating taxes. Thus, the resea
... Show MoreThe skill scale in most of sport activity monitoring a lot of dynamic behaviours conducted with playing situations that help the excerpt's in sport field to evaluate and put right solutions ,soccer one of games that studies in third stage in college and take skills ,dribbling , passing, shooting these skills helps to execute the plans in game ,the researchers notice that there is no test measure the skills of the game in the beginning of the first semester especially in the method of soccer in physical education college and the problem of the research were by answering the question that is there test connect between one or more that one of skill to measure the ability of students to execute the plans in soccer and the conclusion was the bui
... Show MoreThe researcher attempts to diagnose the level of the effect of strategic thinking skills (intuition, meditation, creativity) of the managers in the Ministry of Health in Iraq and some of its institutions in the formulation of human resources management: (selection, training, incentivence , performance appraisal (Recognizing the importance of the subjects studied, and because of the importance of the expected results of th
... Show MoreThe current research attempts to examine the relationship between social-psychological conflict and their relation to family upbringing approaches among the adolescents of intermediate stage according to sex and economical level. To do this, the researcher prepared a questionnaire to measure social-psychological conflict that consisted of (32) item divided on four dimensions, and also she prepared a questionnaire to measure family upbringing approaches which composed of (28) item divided on four dimensions. The sample was (260) male and female student from intermediate stage chosen randomly. The results revealed that there were significant differences between social-psychological conflict which went to male, there was a negative correlat
... Show MoreModeling the microclimate of a greenhouse located in Baghdad under its weather conditions to calculate the heating and cooling loads by computer simulation. Solar collectors with a V-corrugated absorber plate and an auxiliary heat source were used as a heating system. A rotary silica gel desiccant dehumidifier, a sensible heat exchanger, and an evaporative cooler were added to the collectors to form an open-cycle solar assisted desiccant cooling system. A dynamic model was adopted to predict the inside air and the soil surface temperatures of the greenhouse. These temperatures are used to predict the greenhouse heating and cooling loads through an energy balance method which takes into account the soil heat gain. This is not included in
... Show MoreThe research aims to clarify the response of the GDP to the M1 shock. It includes access to the results using standard methods, where the standard model was built according to quarterly data using the program STATA 17. According to the joint integration model ARDL, the research found a long-term equilibrium positive for the relationship between GDP and the money supply in Iraq, as the change in the money supply by a certain percentage will lead to a change in GDP by about 71% of that percentage. In the event of a shock in the Iraqi economy, the impact of the M1 will differ from what it was before the shock, as the shock will increase its effectiveness towards GDP by about 10% more than before the shock. At the same time, the relationship
... Show MoreIl semble que Khattabi était un linguiste, avec un endroit linguistique pour comprendre les textes de conversations et des mots étranges en particulier. Langue, et chacun avait ses arguments et ses preuves. Ses corrections incluaient la mélodie dans les mouvements, telle qu'une dilution plus serrée, la dilution de l'agitateur, le remplacement d'un autre mouvement, ou une autre rotation des mouvements, et le changement de structure morphologique du mot qui en résultait, ainsi que l'alerte sur les conséquences des lettres, Certaines de ces erreurs sont dues à la langue, et certaines sont considérées comme un type de déformation ou de fausse représentation connue de certains spécialistes, ce qui constitue un précédent louable
... Show MoreIn this research, the results of the Integral breadth method were used to analyze the X-ray lines to determine the crystallite size and lattice strain of the zirconium oxide nanoparticles and the value of the crystal size was equal to (8.2nm) and the lattice strain (0.001955), and then the results were compared with three other methods, which are the Scherer and Scherer dynamical diffraction theory and two formulas of the Scherer and Wilson method.the results were as followsScherer crystallite size(7.4nm)and lattice strain(0.011968),Schererdynamic method crystallite size(7.5 nm),Scherrer and Wilson methodcrystallite size( 8.5nm) and lattice strain( 0.001919).And using another formula for Schearer and Wilson methodwe obtain the size of the c
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