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 study, the two researchers try to identify the degree of psychological flow among third-stage students in the College of Physical Education and Sports Sciences / University of Baghdad, by constructing a psychometric flow meter for third-stage students in the College of Physical Education and Sports Sciences / University of Baghdad, and the research sample reached 123 female students They represent 100% of the research community, and after conducting the scientific foundations for building the scale, the two researchers reached the final version of the psychometric flow scale with 21 items with four axes.
The Audit evedances represent the reconciliation tools between the Financial data shown on financial statements, and the level of satisfaction level of the Auditor about these statements. According that, the Auditor try to achieve the highest quantity of These evidances, and the most satisfactive of it…, but that will be so hard sometimes, when the internal controlling system is not good, and when the Auditor had some satisfied evidences, but not sharp… So, this research comes to inspect the relation between the quantity, and the level of satisfaction, and argument to prove that evidences gives. This research assumes that getting enough evidences leads to reduce faults, improves the auditing operation, and avoids risks. The research
... Show MoreIn this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives have been prepared by condensation of thiosemicarbazide and different substituted aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6), these compounds have characterized by its physical properties and spectroscopic methods. This work also included theoretical study to prove the ability of these compounds as corrosion inhibitors; The program package of Gaussian 09W with its graphical user interface GaussView 5.0 had used for this purpose; the methods of Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of B3LYP and semiempirical method of PM3 have been used, the study included theoretical simulation
... Show MoreThe determination of captopril (CAP) using a new continuous flow injection analysis (CFIA) method was given in this work CAP in its pure state and some of its pharmaceutical preparations. The technique can be described as simple, fast, sensitive, easy to operate, and low-cost. The CAP reacted with ammonium ceric(IV) sulfate (ACS)2(NH4 )2SO4Ce(SO4)2. 3 H2O in an acidic medium and the reaction led to the formation of a white, slightly yellowish precipitate. The formed precipitate was studied using Ayah 6S×1-ST-2D Solar cell-CFI Analyzer, a through the reflection of accident light on the surfaces of the precipitate particles at (0-1800), expressed as the response
... Show MoreAbstract: Coronavirus disease 2019 (COVID-19) is an infectious disease with severe acute respiratory syndrome and first recognized in Wuhan, China, and it has since spread to the world, resulting in the coronavirus pandemic to 2020. The present study aimed to evaluate Molecular study of some types of vaginal fungi isolated from recovered women from Covid-19 in Baghdad governorate. The study was conducted on 213 samples collected between December 2021 and March 2022, where the number of positive samples reached 188 with percentage 88.26%, while the number of negative samples reached 25 with percentage 11.73% by taking vaginal swabs from various female patients in Al- Kadhimiya Teaching Hospital. Three of Candida spp. were isolated: Candida a
... Show MoreThe aim of this paper is to present a method for solving third order ordinary differential equations with two point boundary condition , we propose two-point osculatory interpolation to construct polynomial solution. The original problem is concerned using two-points osculatory interpolation with the fit equal numbers of derivatives at the end points of an interval [0 , 1] . Also, many examples are presented to demonstrate the applicability, accuracy and efficiency of the method by compared with conventional method .
Thin films of cadmium sulphoselenide (CdSSe) have been prepared by a thermal evaporation method on glass substrate, and with pressure of 4x10-5 mbar. The optical constants such as (refractive index n, dielectric constant ?i,r and Extinction coefficient ?) of the deposition films were obtained from the analysis of the experimental recorded transmittance spectral data. The optical band gap of (CdSSe) films is calculate from (?h?)2 vs. photon energy curve. CdSSe films have a direct energy gap, and the values of the energy gap were found to increase when increasing annealing temperature. The band gap of the films varies from 1.68 – 2.39 eV.
In this work, pure and copper mixed oxide PAni nanofiber thin films are successfully synthesized on silicon substrates by hydrothermal method and spin coating technique at room temperature with thickness of about 325 nm. The structural, surface morphological, optical and photoconductivity properties have been investigated. The XRD results showed that PAni films have crystalline nature, CuO and PAni/CuO nanostructure composites are monoclinic polycrystalline structure. The FESEM images of PAni clearly indicate that it has nanofiber-like structure, whereas the CuO film has spongelike shape. The surface morphology analysis of PAni/CuO composite shows that nanofiber caped with inorganic material which is CuO is a core-shell structure. Op
... Show MoreSelective recovery of atropine from Datura innoxia seeds was studied. Applying pertraction in a rotating film contactor (RFC) the alkaloid was successfully recovered from native aqueous extracts obtained from the plant seeds. Decane as a liquid membrane and sulfuric acid as a stripping agent were used. Pertraction from native liquid extracts provided also a good atropine refinement, since the most of co-extracted from the plant species remained in the feed or membrane solution. Solid–liquid extraction of atropine from Datura innoxia seeds was coupled with RF-pertraction in order to purify simultaneously the extract obtained from the plant. Applying the integrated process, proposed in this study, a product containing 92.6% atropine was
... Show MoreIn this research, Fuzzy Analytic Hierarchy Process technique is applied (Fuzzy AHP) which is one of multi-criteria decision making techniques to evaluate the criteria for urban planning projects, the project of developing master plan of Al-Muqdadiyah city to 2035 has been chosen as a case study. The researcher prepared a list of criteria in addition to the authorized departments criteria and previous researches in order to choose optimized master plan according to these criteria. This research aims at employing the foundations of (Fuzzy AHP) technique in evaluating urban planning criteria precisely and flexible. The results of the data analysis to the individuals of the sample who are specialists, in this aspect. The la
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