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.
Has been studied both processes Almetzaz and extortion of a substance Alklanda Maysan different amounts of Alcaúlan Guy 70% alcohol solution using the method when the wavelength
The search aims to find out the most important requirements for the success of marshes investment and maximize the expected returns of investment was marked by a problem find aquestion for availability requirements necessary for the success of marshes investment has a research community owners decision in the province Maysan the most important conclusions to the search is that the investment great importance in support of the economy and raising the cultural and social level, there is no investment successful but only with configure the investment environment appropriate economic, social, cultural, political, and security ways. the most important recommendations are working on the provision of the investment environment appropria
... Show MoreIn this study, investigations of structural properties of n-type porous silicon prepared by laser assisted-electrochemical etching were demonstrated. The Photo- electrochemical Etching technique, (PEC) was used to produce porous silicon for n-type with orientation of (111). X-ray diffraction studies showed distinct variations between the fresh silicon surface and the synthesized porous silicon surfaces. Atomic force microscopy (AFM) analysis was used to study the morphology of porous silicon layer. AFM results showed that root mean square (RMS) of roughness and the grain size of porous silicon decreased as etching current density increased. The chemical bonding and structure were investigated by using fourier transformation infrared spec
... Show MoreSome transition metal ions (Cr +3, Co+2 , Ni+2,Cu+2, Zn+2,Ag + ,Cd+2 ) complexes of [(N, N- - Bis(2- hydroxy ethyl) Glycine] (Bicine) have been synthesized and characterized by FTIR ,UV-Visble spectroscopy, atomic absorption, magnetic susceptibility, conductivity measurements and study of the nature of the complexes formed in ethanolic solution following the moleratio method. From the results obtained the following general formola have been given for the prepared complexes [M m+ (Bicine)n]. XH2O
Alpha shape theory for 3D visualization and volumetric measurement of brain tumor progression using magnetic resonance images
The first molecular research on Iraqi centipede fauna is presented in this article. Between October 2022 and May 2023, during various climatic circumstances, centipedes were collected from several locations in four provinces of Iraq. Three families, represented by four genera, underwent molecular identification, and five species were found. From the order Scolopendromorpha family Scolopendridae, two species were recorded, Scolopendra morsitans Linnaeus, 1758, and S. cingulata Latreille, 1829, Cormocephalus sp.; while from the order Lithobiomorpha, family Lithobiidae, one species was recorded for first time in Iraq; Lithobius crassipes L. Koch, 1862 from the order Geophilomorpha family Himantariidae, one species Bothriogaster Signata
... Show MoreThe N-[(2,3-dioxoindolin-1-yl)-N-methylbenzamide] was prepared by the reaction of acetanilide with isatin then in presence of added paraformaldehyde, the prepared ligand was identified by microelemental analysis, FT.IR and UV-Vis spectroscopic techniques. Treatment of the prepared ligand with the following selected metal ions (CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio, yielded a series of complexes of the general formula [M(L)2Cl2]. The prepared complexes were characterized using flame atomic absorption, (C.H.N) analysis, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. Chloride ion content was also evaluated by (Mohr method). From the obtained data the octahed
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