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 dangers of (Israel's) integration with Arab countries in the middle east region will threaten the Arab security structure dimension, which the latter makes the Arab regional system vulnerable for distortion due to its nominal and symbolic value which is far from the Arab self and questioning with its effectiveness in comparing with the real capabilities to Arab countries in achieving the common targets. So, how to assess the different problems that began to hit the structure of the Arab regional system? and how to pledge an allegiance after putting forward what is known as the American Deal of the Century for the administration of former US President Donald Trump for making another step toward normalization with (Israel)?. The reveal
... Show MoreRuthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule). The computed topological parameters are in agreement with related transition metal complexes documented in the research papers. The QTAIM analysis of the bridged core part, i.e., Ru3H, analysis shows that there is no bond path and bond critical point (chemical bonding) between Ru(2) and Ru(3). Nevertheless, a non-negligible delocalization index for this non-bonding interaction is calculated
... Show MoreSolar distillers are a sustainable and simple solution for addressing water scarcity, but their limited productivity restricts their effectiveness. This work aimed to assess the thermal performance of a novel tracked, tilted, hexagonal tubular solar still (HTSS) of four-sectioned U-channel receiver. Two identical HTSSs were side-to-side tested in Baghdad-Iraq (33.3°N, 43.3°E) from June to September 2024. The thermal evaluation of single-axis tracking solar still, tilted at (5° to 15°) with the horizontal axis and charged with and without hydrogel beads for water depth of 60 mm. The still's thermal performance is assessed by analyzing heat transfer coefficients, energy and exergy efficiencies, as well as conducting cost and environment
... Show MoreBackground: Restoration of the gingival margin of Class II cavities with composite resin continues to be problematic, especially where no enamel exists for bonding to the gingival margin. The aim of study is to evaluate the marginal leakage at enamel and cementum margin of class II MOD cavities using amalgam restoration and modern composite restorations Filtek™ P90, Filtek™ Z250 XT (Nano Hybrid Universal Restorative) and SDR bulk fill with different restoratives techniques. Materials and method: Eighty sound maxillary first premolar teeth were collected and divided into two main groups, enamel group and cementum group (40 teeth) for each group. The enamel group was prepared with standardized Class II MOD cavity with gingival margin (1 m
... Show MoreMagnetic levitation (Maglev) systems are employed in a wide range of applications and are therefore of significant practical importance, which has led to growing research interest. This paper presents the design of a terminal synergetic control (TSC) and feedback linearization-based proportional-integral-derivative plus second-order derivative (FL-PIDD2) controller for the Maglev system. For developing the control law of both controllers, the mathematical model of the Maglev system is converted into a canonical system where the expression of the nonlinearity is displayed in the last differential dynamic equation of the system. The determination of the TSC and FL-PIDD2 gains for achieving the desired dynamic response is carried out using the
... Show MoreIn this study, we have created a new Arabic dataset annotated according to Ekman’s basic emotions (Anger, Disgust, Fear, Happiness, Sadness and Surprise). This dataset is composed from Facebook posts written in the Iraqi dialect. We evaluated the quality of this dataset using four external judges which resulted in an average inter-annotation agreement of 0.751. Then we explored six different supervised machine learning methods to test the new dataset. We used Weka standard classifiers ZeroR, J48, Naïve Bayes, Multinomial Naïve Bayes for Text, and SMO. We also used a further compression-based classifier called PPM not included in Weka. Our study reveals that the PPM classifier significantly outperforms other classifiers such as SVM and N
... Show MoreThe overlap between science and knowledge is a feature of the 21st century. This integration, which crosses the traditional boundaries between academic disciplines, has occurred because of the emergence of new needs and new professions. This overlap has overshadowed the arts in general and design in particular. The Design achievements have not been far away from the attempts of integration of more than one type or design application to produce new outputs unique in its functional and aesthetic character, including the terms of internal graphic design.
The researcher raises the question of the functional dimension of graphic design in the internal space, in order to answer it through the methodological framework, which includes th
... Show MoreBackground: Piezosurgery improved the split approach by making it safer, easier, and less prone to complications when treating extremely atrophic crests. Densah drills, with their unique design, expand the ridge by densifying bone in a reverse, non-cutting mode. Objective: To assess the effectiveness of sagittal piezosurgery, which involves cutting bone to the full implant depth and then expanding it using osseodensification drills. We use this technique to expand narrow alveolar bones and simultaneously place dental implants in the maxillary and mandibular arches. Methods: Fourteen patients received 31 dental implants. The maxillary arch received 19, and the mandible received 12 dental implants. This study will include patients who
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