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.
The research aimed to identify the level of reality of administrative values of sports activities in the Faculties of the university of Baghdad from the point of view of the leaders and those related to the divisions and units of student's activities and the case study method was adopted from the descriptive approach.
Abstracts:
Background: The oral cavity is a complex environment, both structurally and functionally, the hard and soft tissues are in close a proximity. Oral tissues subjected to wear throughout the life, that threatened the vitality of the pulp or increase the sensitivity of dentinal tubules. One of the common dental problems is loss of enamel or cementum, which stimulate the nerve ending in or near the pulp and manifested as pain sensation. Aim of the study: This study had done to evaluate the effects of 980nm diode Laser in diameters reduction of exposed dentinal tubules analyze the results and morphological changes of irradiated dentine surface by FE-SEM (field emission scann
... Show MoreAbstract The purpose of this paper is to preparing small games for fifth graders. And to identify the impact of these small games in developing some concepts of traffic safety for fifth graders. The two researchers used the experimental method to solve the research problem, and the research community was identified with students. The fifth grade of primary school in the province of Baghdad and a sample was chosen from the private Baghdad Primary School, which numbered (60) male and female students. They were distributed equally into two groups by simple random method (experimental and control groups). As for the most important conclusions reached by the two researchers, it is the presence of an effect of small games in developing some conce
... Show MoreThe removal of turbidity from produced water by chemical coagulation/flocculation method using locally available coagulants was investigated. Aluminum sulfate (alum) is selected as a primary coagulant, while calcium hydroxide (lime) is used as a coagulant aid. The performance of these coagulants was studied through jar test by comparing turbidity removal at different coagulant/ coagulants aid ratio, coagulant dose, water pH, and sedimentation time. In addition, an attempt has been made to examine the relationship between turbidity (NTU) and total suspended solids (mg/L) on the same samples of produced water. The best conditions for turbidity removal can be obtained at 75% alum+25% lime coagulant at coagulant dose of 80 m
... Show MoreThe faujasite type Y zeolite catalyst was prepared from locally available kaolin. For prepared faujasite type NaY zeolite X-ray, FT-IR, BET pore volume and surface area, and silica/ alumina were determined. The Xray and FT-IR show the compatibility of prepared catalyst with the general structure of standard zeolite Y. BET test shows that the surface area and pore volume of prepared catalyst were 360 m2 /g and 0.39 cm3 /g respectively.
The prepared faujasite type NaY zeolite modified by exchanging sodium ion with ammonium ion using ammonium nitrate and then ammonium ion converted to hydrogen ion. The maximum sodium ion exchange with ammonium ion was 53.6%. The catalytic activity of prepared faujasite type NaY, NaNH4Y and NaHY zeolites
Constructed wetlands (CWs) are simple low-cost wastewater treatment units that use natural process to improve the effluent water quality and make it possible for its reuse.in this study used the horizontal flow system for the tertiary treatment of wastewater effluent from secondary basins at Al-Rustamiya wastewater treatment plant / old project / Baghdad / Iraq. the Phragmites Australis plant was used for wastewater treatment and the horizontal subsurface flow system was applied. the experimental study was carried out in February 2020 to October 2020. the parameters were monitored for a period of five weeks, Concentration-based average removal efficiencies for HSSF-CW were COD,53% [NO
A simple and novel method was developed by combination of dispersive liquid-liquid microextraction with UV spectrophotometry for the preconcentartion and determination of trace amount of malathion. The presented method is based on using a small volume of ethylenechloride as the extraction solvent was dissolved in ethanol as the dispersive solvent, then the binary solution was rapidly injected by a syringe into the water sample containing malathion. The important parameters, such the type and volume of extraction solvent and disperser solvent, the effect of extraction time and rate, the effect of salt addition and reaction conditions were studied. At the optimum conditions, the calibration graph was linear in the range of 2-100 ng mL-1 of ma
... Show MoreCredit risk assessment has become an important topic in financial risk administration. Fuzzy clustering analysis has been applied in credit scoring. Gustafson-Kessel (GK) algorithm has been utilised to cluster creditworthy customers as against non-creditworthy ones. A good clustering analysis implemented by good Initial Centres of clusters should be selected. To overcome this problem of Gustafson-Kessel (GK) algorithm, we proposed a modified version of Kohonen Network (KN) algorithm to select the initial centres. Utilising similar degree between points to get similarity density, and then by means of maximum density points selecting; the modified Kohonen Network method generate clustering initial centres to get more reasonable clustering res
... Show MoreThis study was conducted in the botanical garden, Department of biology, College of Science/ Mustansiriyah University in from (15 February to 15 March, 2019) under the natural environmental conditions in the greenhouse in order to evaluate the effectiveness of parsley aqueous extract as a promoter for rooting. The study included the use of aqueous extract of a plant Parsley (Petroselinum crispum) extract was used in concentrations (1.25, 2.5 g / l), compare with IBA in concentration (100 mg / L) with dipping time 24 hour for all treatments. The cutting stems were included Rosmarinus officinalis, Nerium oleander, Olea europaea, Plumeria alba, Hibiscus rosa, Pelargonium graveolens, and Myrtus communis. The following measurements were
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