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.
In this work 5-methylene-yl - (2-methy –oxazole-4-one) (1H) imidazole (1) were synthesized from the reaction of L-Histidine with acetic anhydride and which converted to the of 5-methylene-yl-(2-methyl 3-amino imidazole-4-one)-1H-imidazole (2) by reaction with hydrazine hydrate. Schiff bases (3-6) were synthesized from the reaction of compound (2) with different aromatic aldehyde. Reaction of compounds (3-6) with chloroacetyl chloride gives azetidinone one derivatives (7-10). These compounds were characterized by FT-IR and some of them with 1H-NMR and 13C-NMR spectroscopy.
Among a collection of ground beetles from Iraq the new species Acinopus euphraticus was designated and described here. The erection of this new species was mainly built on external features and the description of male genitalia.
n this work, a series of new nucleoside analogues (β-glucose liked to pyrazoline moiety) was synthesized. In the beginning, chalcone [1-3] was formed from the reaction of acetophenone and benzaldehyde derivatives in the presence of sodium hydroxide. Pyrazolines [4-6] were obtained from the reaction of the prepared chalcones and hydrazine hydrate in the presence of ethanol absolute. These pyrazolines were treated with β-glucose pentaacetate to afford a series of desirable protected nucleoside analogues [8-10]. After that hydrolysis of protected nuclioside analogues in sodium methoxide gave free nucleoside analogues [11-13]. These new formed compounds were diagnosed by 13C-NMR and 1H- NMR for some of them and FT-IR spectroscopy.
The subject of youth care of important issues in view of what constitutes the importance
to the development of societies in general and as much as enjoy young people in any society
are good psychological health and agree psychosocial be healthy to be effective to invest their
energies and their potential for the progress of that society and development of the social
aspects and economic. The universities of the most important educational institutions that
provide care for young people, they are as well as providing information and expertise
necessary to prepare young people for life and the development of mental abilities, they are
different activities that will satisfy their needs physical, psychological, social and
The aim of the research is to identify the reality of administrative motivation for the deans of the faculties of physical education and sports sciences at the universities of Baghdad and Al-Mustansiriya from the point of download of the faculty members. The number of the exploratory sample was (7) faculty members, they were taken in a random way, while the rest of the sample number was (150) faculty members who considered the application sample for the scale, and the two researchers also adopted a questionnaire for the scale and it is applied to the Iraqi environment. phrase, which are phrases that are interrelated with the administrative leadership motivation in the faculties of physical education and sports sciences. The researchers did
... Show MoreAddressed this research the impact of intelligence emotional dimensions of the main(self awareness, and self-management, and social awareness, and relationship management) in the performance excellence the university(performance optimization, and strategic development) this is by middling the styles decision making which are (rational and intuitive, and dependent, and spontaneous, and avoidant), and Go search of an intellectual dilemma raise fundamental questions revolve around the search was to answer those questions through a theoretical framework for search variables first and test models of the relationship and second through the impact six hypotheses President.The objective of the research to make sure the contr
... Show MoreVarious of 2,5- disubstituted 1,3,4-oxadiazole (Schiff base, ?- lactam and azo) were synthesized from 2,5-di (4,4?-amino-1,3,4-oxadiazole which usequently synth-esized from mixture of 4- amino benzoic acid and hydrazine arch of polyphosphorus acid. The synthesized compounds were cherecterized by using some spectral data (UV, FT-IR , and 1H-NMR)
Four new copolymers were synthesized from reaction of bis acid monomer 3-((4-carboxyphenyl) diazenyl)-5-chloro-2-hydroxybenzoic acid with five diacidhydrazide in presence of poly phosphoric acid. The resulted monomers and copolymers have been characterized by FT-IR, 1H-NMR, 13C-NMR spectroscopy as well as EIMs technique. The number averages of molecular weights of the copolymers are between 4822 and 9144, and their polydispersity indexes are between 1.02 and 2.15. All the copolymers show good thermal stability with the temperatures higher than 305.86 C when losing 10% weight under nitrogen. The cyclic voltammetry (CV) measurement and the electrochemical band gaps (Eg) of these copolymers are found below 2.00 ev.
The meteorite with a single total mass of 630 gm as a visible meteorite has fallen on 22 March 2021, at 10:00 a.m. in Al-Sherqat subdistrict within Salah Al-Din, northern Iraq; and therefore, was named Al-Sherqat meteorite by the authors. It is characterized by a uniform structure of coherent and medium degree of malleability. It is of a well-crystalline structure and not homogeneous in composition. The Al-Sherqat meteorite is composed of metallic phases of 7.6 gm/cm3 density exhibiting an oriented intergrowth of kamacite (α-FeNi) with taenite showing a Widmanstätten pattern on an etched polished section with the finest octahedrite kamacite bandwidth of less than 0.2 mm. It is composed of Fe (86.9 wt%), Ni (9.63 wt%), P (1.31 wt%)
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