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:
This research aims to identify the actual reality of the supply chain processes applied in the Noor Al-Kafeel Food Products Company, which was chosen as a research sample by measuring the application and documentation gap. The current research relies on the case study method to reach the desired results, and the seven-scale scale was relied on to identify the reality of the supply chain operations applied in the researched company and the use of quantitative and qualitative methods in data collection and analysis, as quantitative methods such as the arithmetic mean were used weighted, percentage measurement, and g
... Show MoreConcrete structures are exposed to aggressive environmental conditions that lead to corrosion of the embedded reinforcement and pre-stressing steel. Consequently, the safety of concrete structures may be compromised, and this requires a significant budgets to repair and maintain critical infrastructure. Prediction of structural safety can lead to significant reductions in maintenance costs by maximizing the impact of investments. The aim of this paper is to establish a framework to assess the reliability of existing post-tensioned concrete bridges. A time-dependent reliability analysis of an existing post-tensioned involving the assessment of Ynys-y-Gwas bridge has been presented in this study. The main cause of failure of this bridge was c
... Show MoreAbstract:- Cyberspace is a new arena for conflict between international powers, especially since the cost of cyber-conflict is less than its traditional warfare counterparts regardless of the nature of the weapons used, whether traditional or non-traditional. Cyber conflict is necessarily based on strategies to deter, attack, and defend. The aim of the cybercrime conflict is to ensure the defensive sufficiency of the state, ensuring its national security and safeguarding its supreme interests. Despite Japan-China relations characterized by convergence and cooperation in post-Cold War economic spheres, Japan continues to retain the growing Chinese influence in East Asia. These variables prompted Japan to announce a hedging strategy due to un
... Show MoreTo synthesize new hydrazone derivatives of naproxen with enhanced anti-inflammatory activity and devoid the ulcerogenic side effects. Hydrazones were synthesized by conjugation of naproxen hydrazide with seven natural and synthetic aldehyde and ketone by using glacial acetic acid as catalyst. The synthesis has been carried out following simple methodology in excellent isolated yields.The structure of the synthesized derivatives has been characterized by elemental microanalysis (CHN), FTIR Spectroscopy, and other physicochemical properties.The anti- inflammatory activity of the synthesized compounds was evaluated in vivo using the egg-white induced edema model in rats, and the results of the biological assay was found to be comparable to Nap
... Show MoreIn this work, a series of new maleimides linked to substituted benzothiazole moiety were synthesized. Synthesis of these new cyclic imides were performed via three steps, the first one involved preparation of a series of 2-aminobenzothiazole substituted with different substituents via reaction of different primary aromatic amines with ammonium thiocyanate and bromine in glacial acetic acid. The prepared 2- amino benzothiozoles were introduced in the second step in reaction with maleic anhydride producing a series of N-(substituted benzothiazole-2-yl) maleamic acids.The resulted maleamic acids were dehydrated in the third step via treatment with acetic anhydride and anhydrous sodium acetate to afford a series of the desirable N-(substitu
... Show MoreOur goal in this research, some new nucleoside analogues was synthesized. Starting from ?-D glucose which was converted to per acetylated ?-D gluco pyronoside then converted to active from(1-Bromo Sugar (2) as a sugar moiety.The base moiety 2-substituted benzimidazole was prepared from condensation of phenylene diamine with different aromatic aldehydes, which were subjected to amino alkylation via Mannich reaction forming new nucleobase derivatives. Condensation of nucleobase with bromo sugar through nucleophilic substitution of anomeric carbon with nitrogen forming new protected nucleoside analogues then hydrolyzed with sodium methoxide in methanol to obtain our target, the free nucleoside analogues. All prepared compound were identified b
... Show MoreHeterocyclic compounds are employed in many applications, and numerous researchers have created liquid crystals by adding heterocyclic to the structures of these molecules. This work includes the synthesis and characterization of new compounds that contain 5H-thiazolo [4,3-b][1,3,4] thiadiazol united in multiple steps, starting with the synthesis of the aldehyde compound [I] by reaction chloro ethyl acetate with 4-hydroxybenzaldehyde in the presence of ethanol and potassium carbonate, followed by reactions with thiosemicarbazide, mercapto acetic acid in sulphuric acid to produce compound [II] then reflux compound [II] with hydrazine hydrate to product compound [III], after that reaction the later compound with nalkoxybenzaldehyde [IV]n and
... Show MoreTheligand4-[5-(2-hydoxy-phenyl)- [1,3,4- thiadiazole-2- ylimino methyl]-1,5-dimethyl -2-phenyl-1,2-dihydro-pyrazol-3-one [HL1] is prepared and characterized. It is reacted with poly(vinyl chloride) (PVC) in THF to form the PVC-L compounds ,PVC-L interacted with ions of transition metals to form PVC-L-MII complexes .All prepared compounds are characterized by FTIR spectroscopy, u.v-visible spectroscopy, C.H.N.S. analysis and some of them by 1HNMR