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.
Live the present companies in a competitive business environment going on and try to achieve excellence in their industry through the marketing of their products and achieve greater market share as possible to ensure its continued existence, and perhaps the concept of time production, which confirms, in essence, on the need to reduce inventory to a minimum in the production process as well as the concept of the marketing information system which asserts, in essence, to document all the events that are related to the marketing of the product provided by the production process, together constitute the subject deserves research and investigation as they have raised well-known in the fields of production management and marketing management.
... Show MoreThe research seeks to clarify the problems related to the aspects of the financial and accounting process resulting from entering into contractual arrangements with a period of more than 20 years, among which is the research problem represented by the lack of clarity of the foundations and procedures for the recognition of oil costs and additional costs borne by foreign invested companies, which led to a weakening of their credibility and reflection. Negatively "on the measurement and accounting disclosure of financial reports prepared by oil companies, and the research aims to lay down sound procedures for measuring and classifying oil costs and additional costs paid to foreign companies, and recognizing and recording them in th
... Show MoreThe purpose of this study is to show the constants and variables geography in Russian
policy in light of variables geostrategic witnessed by the world, especially after the collapse
of the Soviet Union and the disintegration to fifteen Republic became the Russian Federation
and the heir to the Soviet Union, Geography particularly important because the impact of its
data in policy making less change ofothers, and explain the political choices cannot achieve
security through its relationship constants geographical (natural or human) paint forms of
economic activity and determine the points they national security. issue is the geographical
this or that country is determined by its policy also specifies the way in which
Henrik Ibsen is considered one of the greatest writers on society and its problems in the modern era, as his works deal with society in all its forms in a realistic way, in which he presents the motives and consequences of social problems and their impact on society to study these problems through them to and propose solutions through theatre. Most of his writings were very serious about addressing these social issues. The method of collecting information in the study came through reviewing a group of sources related to realistic theater and social theory, then reading the plays covered in a critical and analytical reading. Based on that, the method of writing this study came and used a group of sources that directly relate to the s
... Show MoreTo maintain a sustained competitive position in the contemporary environment of knowledge economy, organizations as an open social systems must have an ability to learn and know how to adapt to rapid changes in a proper fashion so that organizational objectives will be achieved efficiently and effectively. A multilevel approach is adopted proposing that organizational learning suffers from the lack of interest about the strategic competitive performance of the organization. This remains implicit almost in all models of organizational learning and there is little focus on how learning organizations achieve sustainable competitive advantage . A dynamic model that captures t
... Show MoreEstablishing sustainable cities and residential neighborhoods requires the development of new planning strategies, as adopting sustainable planning strategies when planning urban land uses for residential neighborhoods is necessary due to the large number of urban land use problems that have emerged during urbanization. The most prominent modern concept concerned with the land was the concept of sustainability, as sustainable planning aspires to link knowledge with sustainability through measures to achieve it. Therefore, sustainable planning works to apply the principles of sustainability in planning.
And in view of the circumstances that our country went through, which negatively affected various sectors and aspects of life, in
... Show More|
The study aimed to identify what (isis) (Daesh) have been touched in the opening article of Al-Nabaa newspaper This objective is organized for asset of sub-targets it is the knowledge of media discourse and for those who are directed and methods of employing the strong content debt organization and we used the survay method to monitor and understand the content of opening anticale and the researcher took the numbers of the newspaper for years 2015-2018 consist of 157 The results of this study are :
* Use religious texts from (Holly qoran) (Abbreission of the prophetic) Remove from its context and empby them in justifying in what use of vio |
The aim of this study is to provide an overview of various models to study drug diffusion for a sustained period into and within the human body. Emphasized the mathematical compartment models using fractional derivative (Caputo model) approach to investigate the change in sustained drug concentration in different compartments of the human body system through the oral route or the intravenous route. Law of mass action, first-order kinetics, and Fick's perfusion principle were used to develop mathematical compartment models representing sustained drug diffusion throughout the human body. To adequately predict the sustained drug diffusion into various compartments of the human body, consider fractional derivative (Caputo model) to investiga
... Show More