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.
Abstract:
The problem of the research is that the person face in the starting of his
profession life is to go to the right profession that he or she fits in when the
person enter the works sea many problems appear to him on of them is his
non-accordance with his job ,the research targeted to know the levels of the
accordance of the kindergarten teachers and the relation between the
profession accordance and other like the kind of level and the time of service
and the research worked with (150) kindergarten teachers from the
introductory class and (150) kindergarten teachers from the kindergarten class
for the study year 2008-2009 .
The research been made a measure to get the goal of the research after
the
The aim of the research is to identify the adequacy of accounting disclosure in granting bank financing in explaining the role of accounting disclosure in granting bank financing by linking the concepts of full, comprehensive and adequate disclosure to bank financing. The impact of full accounting disclosure on granting bank financing, the existence of an impact of comprehensive accounting disclosure on granting bank financing, the existence of an impact of adequate accounting disclosure on granting bank financing, and the research relied on the descriptive approach, the deductive and inductive approach, the inferential analytical approach, a
... Show MoreThe herein research was carried out in order to identified the presence of bacteria in cervix and uterine lumen in Iraqi cattle during the different estrus phase with focusing on Protus and E coli. Estrus phases were determined by the structures which found on ovary (follicular growth for pro-estrus, mature growing follicle for estrus, hemorrhagic corpus luteam for meta-estrus and active corpus luteam for di-eatrus). Forty cervical swabs (ten for each estrus phase) and forty uterine swabs (ten for each estrus phase) were taken from macroscopically healthy reproductive animals after slaughtering and cultivated on nutrient agar and blood agar, the bacterial isolation were identified with biochemical teats. The present study found that
... Show MoreThe effect of ethanol and methanol solvent, and their mixture has been studied on the absorption and fluorescence spectra of laser dye Rhodamine B at concentration of (10-4) Molar at room temperature. The molar absorption coefficient has been determined for mixture which was (3.223) at wave number (18181.8 cm-1), Also the Quantum Efficiency of the two solvents (ethanol and methanol) and their mixture have been calculated ,which was for mixture spectrum (38.94%) and it was larger comparing with other and solvents. The characteristics of spectrum has been determined by calculating (??) of absorption spectrum for the solvents and its mixture at maximum wave number ( ) cm-1 depending on solvent polarity and the transitions between molecular ene
... Show MoreArabic language , like any other living languages grow and evolve ; social phenomenon
it is subject to the law of life ; therefore resemble organism also touted as the most eloquent
language and the ability to meet the needs of people in every time and place.
The contemplation of the verses of the Koran reveals a lot of means of expression
leading to the grammatical meaning of the social.
I have tried in this research that investigated the social meanings through the phenomena
of deletion and delivery delays and capture semantic landing through the meanings that lead
to psychological persuasion to comply with the orders after the rights of the divine in which
social directives.
It remains the greatest mystery o
Abstract\
The developed financial infrastructure is one of the most important elements for achieving stable financial system in a country. The importance of developed financial infrastructure comes from its role in create economic and financial context attractive for foreign investments. Thus, this paper aims first to measure an index of financial infrastructure, and secondly, to gauge the nexus between the developed financial infrastructure and foreign investments inflow in Malaysia and Indonesia. We estimate the index of financial infrastructure by using different indicators such as (the institutional environment, access to finance, legal environment, and others).
By using the G
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The research handles the prominent books of The Weak and Unknown Narrators , which is written by Imam Abu Al-Hasan Al-Daraqutni. It contains a brief introduction about the book and about Abu Bakr Al-Barqani, as well as Abi Mansour Ibn Hamkan.
The research handles the issue of unknown narrators and their relationship to the abandonment stipulated in the preamble to the book.
The research dealt with the identification and comparison between the sayings of Al-Daraqutni and his students - especially Al-Burqani, the publisher of his knowledge, as he is the one who narrated the sayings of Al-Daraqutni. The study concluded that the principle is to abandon the me
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