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.
Globally, buildings use about 40% of energy. Many elements, such as the physical properties of the structure, the efficiency of the cooling and heating systems, the activity of the occupants, and the building’s sustainability, affect the energy consumption of a building. It is really difficult to predict how much energy a building will need. To improve the building’s sustainability and create sustainable energy sources to reduce carbon dioxide emissions from fossil fuel combustion, estimating the building's energy use is necessary. This paper explains the energy consumed in the lecture building of the Al-Khwarizmi College of Engineering, University of Baghdad (UOB), Baghdad, Iraq. The weather data and the building construction informati
... Show MoreThe major climate changes that have affected the planet in addition to wave the big drought plaguing the study area, including the lack of water for imports Badra River fatigue because of the Iran constructing dams on this river and make use of the waters for the benefitof its territory. The subject of finding sources of water has become available with the possibility of exploiting them in an exemplary manner is one of the key things in order to be exploited somewhere.
The study area was chosen within the eastern border of the province of Wasit within the district of Badra border, an area of (1557.5 km2) almost "to study the characteristics of hydrological and identify possibilities for water harvesting them. In this study was conduct
It is the dynamic tension between the relatively fixed built environment and the constantly changing in social life that determines the nature of urban spaces belonging to different historical periods, and considered as a tool for diagnosing transformations in urban spaces, that’s why, the characteristics of urban space became unclear between positive spaces and negative spaces, so emerged the need to study contemporary urban space belonging to the current period of time and show the most important transformations that have occurred in contemporary urban space to reach urban spaces that meet the current life requirements. Therefore, the research dealt with a study of the characteristics of contemporary urban space and the most pr
... Show MoreThis research tries to reveal how to manage and control the competitive edge for business by building managerial skills in various organizational levels. Our research aims at finding out the nature of various technical, human and in tellectual skills of a new president whose superiority is his competitive ness in the application field at general company for construe tioual industriesand testing the surveyed minor and major changes through a questionnaire to collect information from officials. The sample was composed of (45) director. The data was analyzed using some methods and statistical programs. The most prominent of these is (SPSS) that was used to extract the arithmetic mean, standard deviation, correlation coefficient
... Show MoreTechnological advances have yielded new molecular biology-based methods for the diagnosis of infectious diseases. The newest and most powerful molecular diagnostic tests are available at regional and national reference laboratories, as well as at specialized centers that are certified to conduct metagenomic testing. Metagenomic assays utilize advances in DNA extraction technology, DNA sequence library construction, high throughput DNA sequencing and automated data analysis to identify millions of individual strands of DNA extracted from clinical samples. At present, metagenomic assays are only possible at a small number of special research, academic and commercial laboratories. Continued research in human and path
... Show MoreThe negotiation phase is gaining great importance in investment loans due to the magnitude of the amounts awarded and the need to obtain adequate lending guarantees and the development of better conditions, and this requires that negotiating policy with fixed principles that balance between meeting the demands of customers and maintain market share and achieve profits and avoid defaults and losses the bank, and so I have touched Find the concept of investment loans and procedures for granting and the concept of the negotiation process for the granting of loans. The practical side to ensure the preparation of examination form consists of questions commensurate with the methodology developed by the researchers, were directed to the officia
... Show MoreThe aim of this research is to show the importance of the effective use
of the internet in academic libraries; to improve the services and to increase
the competence of librarians.
The research has given some recommendations to improve the quality
of services and the need for cooperative network among academic libraries.
In this paper, the solar surface magnetic flux transport has been simulated by solving the diffusion–advection equation utilizing numerical explicit and implicit methods in 2Dsurface. The simulation was used to study the effect of bipolar tilted angle on the solar flux distribution with time. The results show that the tilted angle controls the magnetic distribution location on the sun’s surface, especially if we know that the sun’s surface velocity distribution is a dependent location. Therefore, the tilted angle parameter has distribution influence.
The nonlinear optical properties response of nematic liquid crystal (6CHBT) and the impact of doping with two kinds of nanoparticles; Fe3O4 magnetic nanoparticles and SbSI ferroelectric nanoparticles have been studied using the non-linear dynamic method through z-scan measurement technique. This was achieved utilizing CW He-Ne laser. The pure LC and magnetic LC nanoparticle composite samples had a maximum absorption while the ferroelectric LC nanoparticle composite had a minimum absorption of the incident light. The nonlinear refractive index was positive for the pure LC and the rod-like ferronematic LC composite samples, while it was negative for the ferroelectric LC composite. The studying of the nonlinear optical
... Show More