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 aims to shed light on the concept of Visibal management and its reflection on the organizational culture of the organization. The visual administration is a modern administrative method that contributes to the renewal and development of the organization's reality through surveying the opinions of a sample of 61 employees in the R & D / Ministry of Higher Education and Scientific Research. (130) individuals. The questionnaire was used as a main tool for collecting data and information, and their answers were analyzed using the SPSS program in data entry and analysis. The most important tools are computational circles, standard deviations, method of analysis and regression equation. There is a possibility to apply
... Show MoreThe issue of the research lies in the non-representation of the models developed for the communication process in the interaction and networking processes through social media, as the research sought to build a network model of communication according to the specific data and features of social media platforms in order to reach a special generalization to understand how the process of networking operates in cyberspace.
The researcher followed the analytical survey approach as she described the communication models outwardly in order to be able to build a networked communication model that represents the flow of post-reactive communication. Therefore, it has been named "Nebula - Sadeem" after the concept of post-space and cosmic g
... Show MoreIn this paper we proposes the philosophy of the Darwinian selection as synthesis method called Genetic algorithm ( GA ), and include new merit function with simple form then its uses in other works for designing one of the kinds of multilayer optical filters called high reflection mirror. Here we intend to investigate solutions for many practical problems. This work appears designed high reflection mirror that have good performance with reduction the number of layers, which can enable one to controlling the errors effect of the thickness layers on the final product, where in this work we can yield such a solution in a very shorter time by controlling the length of the chromosome and optimal genetic operators . Res
... Show MoreBackground The study covered thirty-three species which grown wildly in Iraq and a comparative study for all kinds of morphological characters were done. Principal Findings The most stable and important taxonomic characters were pointed out, diagrams, illustrations, scheduals, micrographs were also documented. Stamens, nutlets, basal leaves, bracts, bracteoles, calyces, corollas and their trichomes were very important taxanomic characters. The trichomes were variable in variable species therefore used as a diagnostic characters for the species. Conclusions New species Salvia margasurica Al-Musawi & Al-Hussaini was suggested to be new record for science. Keywords: Salvia, Morphology, Spec. Nov.
In this article, we design an optimal neural network based on new LM training algorithm. The traditional algorithm of LM required high memory, storage and computational overhead because of it required the updated of Hessian approximations in each iteration. The suggested design implemented to converts the original problem into a minimization problem using feed forward type to solve non-linear 3D - PDEs. Also, optimal design is obtained by computing the parameters of learning with highly precise. Examples are provided to portray the efficiency and applicability of this technique. Comparisons with other designs are also conducted to demonstrate the accuracy of the proposed design.
This new azo dye 3-((2-(1H-indol-3-yl) ethyl) diazenyl) quinoline-2-ol was subsequently used to prepare a series of complexes with the metal ions of Cr+3, Cu+2, VO+2, Mn+2and Mo+6. The compounds identified by 1H and 13C-NMR, FT-IR, UV-Vis, mass spectroscopy, as well as TGA, DSC, and C.H.N., conductivity, magnetic susceptibility, metal and chlorine content. The results showed that the ligand behaves in a bidantate, and that the complexes gave octahedral, excepting for VO+2 square pyramid was given, that all complexes are non-electrolytes. The effectiveness of mention the compounds in inhibiting free radicals was evaluated by the ability to act as an antioxidant was measured using DPPH as a free radical and gallic acid as a standard s
... Show MoreThe research aims to identify the most important variables affecting shooting from jumping high and compare them for the two foot the weak and strong, where the researchers adopted the descriptive method, and the sample was chosen by the intentional method, which consists of (4) players from the Iraqi Sports Army Club, where these variables were studied and their impact on The accuracy of aiming at the two men, and the researchers concluded that most of the players have more accuracy in aiming at the strong leg than at the weak leg, which leads to the loss of many real opportunities during the match because of the players changing the situation or wasting the available opportunity when the position of correction is an opportunity for the w
... Show MoreReservoir simulation models are utilized by oil and gas companies with a purpose to develop fields. Expansions and improvements in simulation software have lessened the time to develop a model. Simulating the reservoir aims to realize fluid flow, physical, and chemical procedures happening in a hydrocarbon reservoir adequately well for the reason of improving hydrocarbon recovery under various working stipulations. Grid-orientation effects are complicated problem in numerical reservoir simulation. These influences were coming when utilized of numerical utilization mechanism to conditions characterizing physically inconstant displacement procedure. These impacts happen in an assortment
Diabetic mellitus is one of the main risk factors of fungal infections because poor glycemic control is associated with a high level of glucose in blood and saliva which could be treated as nutrient to fungi. This study aimed to isolate and identification of pathogenic fungi from diabetic patient. 140 samples were taken from different places of human body from the national center of diabetic patients that related to Mustansiriyah University / college of medicine and Al-yarmuk Hospital in Baghdad. 84 sample (60%) tested positive to fungi and 56 sample (40%) tested negative to fungi. The most frequented fungi isolated have been chosen for molecular identification by PCR (Millerozyma farinosa and Candida orthopsilosis) using specific pri
... Show MoreThe growing water demand has raised serious concerns about the future of irrigated agriculture in many parts all over the world, changing environmental conditions and shortage of water (especially in Iraq) have led to the need for a new system that efficiently manages the irrigation of crops. With the increasing population growing at a rapid pace, traditional agriculture will have a tough time meeting future food demands. Water availability and conservation are major concerns for farmers. The configuration of the smart irrigation system was designed based on data specific to the parameters concerning the characteristics of the plant and the properties of soil which are measured once i