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.
This study is dedicated to one of the most difficult topics in Russian - this is the science of idioms. A feature of the Russian speech application in recent decades has been the effective change in the lexical composition of the Russian language. This article illustrates the semantic, grammatical and stylistic structural characteristics of the linguistic units that appeared in Russian at the end of the 20th century - the beginning of the twenty-first century. This work defines these terms : terminology, linguistic unity, and terms that are used as synonyms. In this research , we will adhere to the conciliatory view of the problem and include not only the terminology in the language units, but also the terminological compositions, saying
... Show MoreSedimentologic and facies evidences reveal a marine environment for the Gercus Formation. Facies analysis and associated sedimentary structures including graded beddings decide turbidity origin of the rocks. Marine environment is supported by the identifying glauconite and fossils types reported for the first time.
The formation composed of seven lithotypes; shale/claystone, mudstone, sandstone, carbonate, conglomerate, breccias and debris flow, which are arranged in repeated cycles of mixed siliciclastic-carbonate turbidites in a range of gravity-flow regime. The Gercus successions are grouped into four facies associations confirming marine depositional systems, these are (from bottom to top); slump siliciclastic-calciturbidites (dol
Despite the importance of sustainable development and its dimensions in developing performance and supporting competitive advantage in economic units, there is a gap and lack of coordination between Combined Assurance providers (management, internal audit, external audit) to report on sustainable development, and the research aims to propose a model for the Combined Assurance report to achieve development sustainable development in the Iraqi economic units, especially the Baghdad Municipality, enables assurance providers to coordinate efforts that lead to the achievement of Combined Assurance, The research found the proposed model for the Combined Assurance report in achieving sustainable development in the Iraqi economic units, es
... Show Moreالحمد الله أولا واخرا وبعد .. إن الواقع الذي عايشه الناس في ظل دولة المسلمين منذ إقامة دولة الإسلام بعد بعثة الرسول الكريم (صلى الله عليه وسلم ) في المدينة ولأكثر من أربعة عشر قرنا نرى إنه عاش في كنف هذه الدولة الكبيرة من بلاد الصين شرقا وإلى وسط أوربا وجنوب فرنسا غربا العشرات من الملل و الأديان والأجناس وممن لا يدينون بالإسلام وهم كما تحفظ لهم دولة الإسلام منهم وعيشهم الرغيد فهم يمارسون شعائرهم وطقوسهم الديني
... Show MoreStrong acids were determined via the precipitation reaction of loaded copper (II) ion on strong cation exchange resin which in turn reacts with potassium hyxacyano ferrate (II). The attenuation effect of formed precipitate Cu2 [Fe (CN) 6] on (0 -180o) incident LED light was measurement via homemade AYAH 5SX4-ST-5D solar CFI analyser. Optimum parameters were 0.005M.L-1 [Fe(CN)6]-4 , flow rate of 2.4 mL.min-1 , sample volume 204 μL , sample purge time of 64 seconds was chosen, and 1.6 V for light intensity. A liner calibration graph of 0.005 -0.2 M.L-1 were obtains for HCl, HNO3, HCLO4 and H2SO4, with a linearity (r2 %) 96 -97 % and L.O.D based on gradual dilution of lowest concentration in calibration graph was 37.19 μg for HCl, 64.273
... Show MoreBackground: The best material for dental implants is polyetherketoneketone (PEKK). However, this substance is neither osteoinductive nor osteoconductive, preventing direct bone apposition. Modifying the PEKK with bioactive elements like strontium hydroxyapatite is one method to overcome this (Sr-HA). Due to the technique's capacity to provide better control over the coating's properties, RF magnetron sputtering has been found to be a particularly useful technique for deposition. Materials and methods : With specific sputtering conditions, the RF magnetron technique was employed to provide a homogeneous and thin coating on Polyetherketoneketone substrates.. the coatings were characterized by Contact angle, adhesion test, X-ray
... Show MoreBackground: The best material for dental implants is polyetherketoneketone (PEKK). However, this substance is neither osteoinductive nor osteoconductive, preventing direct bone apposition. Modifying the PEKK with bioactive elements like strontium hydroxyapatite is one method to overcome this (Sr-HA). Due to the technique's capacity to provide better control over the coating's properties, RF magnetron sputtering has been found to be a particularly useful technique for deposition.
Materials and methods : With specific sputtering conditions, the RF magnetron technique was employed to provide a homogeneous and thin coating on Polyetherketoneketone substrates.. the coatings were characterized by Contact angle, adhesion test, X-ray dif
... Show MoreThe work includes synthesis of 1,2,3-triazoles via click conditions and using the microwave irradiation starting from two synthesized azides: 2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl azide (5) and perfluorobutylethyl azide (10) and different terminal alkynes. It also includes microwave enhanced synthesis of tetrazoles via the reaction of two synthesized azides i.e., perfluorobutylethyl azide (10) and 1,5-diazidopentane (13) with benzoyl cyanide. Most of the prepared compounds have been characterized by: TLC, FT-IR, 1H NMR, 13C NMR, LC-MS and microelemental analysis
Number of new polyester and polyamide are prepared as derivatives from 5,5`-(1,4-phenylene)-bis-(1,3,4-thiadiazole-2-amine) [C1], three series of heterocyclic compounds were synthesized.The first series includes the Schiff base [C2] prepared from the reaction between compound [C1] with p-hydroxy benzaldehyde in presence of acetic acid and absolute ethanol , then these derivatives have reaction with maleic anhydride , phthalic anhydride and sodium azide, respectively to obtain the compounds [C3-5] contaning (oxazepine and tetrazole) rings.The third series of compounds [C1-5] has transformed to their polymers [C6-15] by reaction with adipoyl chloride and glutroyl chloride , respectively. The reaction was followed by T.L.C and ident
... Show MoreNew Azo ligands HL1 [2-Hydroxy-3-((5-mercapto-1,3,4-thiadiazol-2-yl)diazenyl)-1-naphth aldehyde] and HL2 [3-((1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)diazenyl)-2-hydroxy-1-naphthaldehyde] have been synthesized from reaction (2-hydroxy-1-naphthaldehyde) and (5-amino-1,3,4-thiadiazole-2-thiol) for HL1 and (4-amino-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one) for HL2. Then, its metal ions complexes are synthesized with the general formula; [CrHL1Cl3(H2O)], [VOHL1(SO4)] [ML1Cl(H2O)] where M = Mn(II), Co(II), Ni(II) and Cu(II), and general formula; [Cr(L2)2 ]Cl and [M(L2)2] where M = VO(II), Mn(II), Co(II), Ni(II) and Cu(II) are reported. The ligands and their metal complexes are characterized by phisco- chemical spectroscopic
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