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.
Many biochemical and physiological properties depend on the size of ions and the thermodynamic quantities of ion hydration. The diffusion coefficient (D) of lanthanide (III) ions (Ln+3) in solution assumed (1.558-1.618 ×10−9 m2 s−1) by Einstein–Smoluchowski relation. The association constant (KA) of Ln+3 ions was calculated (210.3-215.3 dm3 mole-1) using the Shedlovsky method, and the hydrodynamic radius calculated (1.515-1.569 ×10−10 m) by the Stokes-Einstein equation. The thermodynamic parameters (ΔGo, ΔSo) also calculated by used suitable relations, while ΔHo, values are obtained from the lit
... Show MoreThis study uses the performance of the discretionary estimation models by using a sample of listed companies in the Netherlands and Germany. The actual accounting framework provides a wide opportunity for managers to influence data in financial reporting. The corporate reporting strategy, the way managers use their discretionary accounting, has a significant effect on the company's financial reporting. The authors contribute to the literature through enhancement to these models to accomplish better effects of identifying earnings management as well as to present evidence that is particular to the Dutch and German setting.
For this, we followed the methodology of Dechow, Sloan, and Sweeney (1995) and Chan
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Westernization is a term not familiar to our scholars at the beginning of the emergence of translation from Western literature, sciences and arts in its detailed form now.
Westernization was not an issue that those Greeks, Persians, Romans, Indians and others worked on translating those sciences and cultures. Rather, it was a process of transferring a new philosophy and logic that had not been previously seen by the Arabs, so they were affected by it in a strange way, to the point of fascination by some of them. For this reason, this research came to clarify these issues and address them within the scientific methodology.
Praise be to God, Lord of the worlds, and the best of prayers, and the completion of the blessing of our master Muhammad Al-Hadi Al-Amin, his family and companions, the righteous and those who followed his path and guided him to the day of judgment.
And after:
It is God's human honor that he has legalized marriage and made optimal goals and intentions for her:
1 establish a safe and reassuring life between the husband and his wife based on the tranquility and love and compassion is achieved through satisfying the instincts of the road project from the verse: and that He created for you mates from among yourselves to find repose in them and put between you affection and mercy in this are Signs for those who reflect ()
Tafsir, ‘interpretation’ is one of the most important sciences the Muslims need. Because Allah, Almighty, revealed the Qur’an to be a way of life for the Muslims in which the healing of what is in the chest, including their goodness and their peasant. Allah says:
“O people, an admonition has indeed come to you from your Lord and a healing for what is in the hearts; and a guidance and a mercy for the believers.”
In order to achieve the goal for which God revealed the Quran must be understood and managed verses:” This is a Book that We have revealed to you abounding in good, that they may ponder over its verses, and that those who have understanding may be mindful.”
The Prophet (PBUH) and his companions understood t
Abstract Background Infections with helminths are associated with deficient sanitary facilities, unsafe human waste disposal, inadequate and lack of safe drinking water, and low socioeconomic status. Objective To determine the prevalence of some gastrointestinal helminths among Iraqi people, and association of infections with age, sex, and region in Iraq. Method This study is retrospective, including reported cases of infections using an available surveillance database from January 2013 to December 2013 of all provinces of Iraq by the Ministry of Health. Result The overall prevalence of gastrointestinal helminthiasis was 1.39%. Enterobius vermicularis found to be the predominant helminth parasite. No significant (P < 0.05) rel
... Show Morethe behavior of the first-order black and gray solitons propagtedin optical fiber in the presence of frequency chirp is studied analytically and numerically results show that phase profile of black solitons changes abruptly
The parasite Alchammannia Aaúlan Ahdma backbone and the other for Avgari and moves them alternately Vafiqra is Alannsan and Allbaún and other either Allavgari is an insect Aharms or sand fly of the genus deployed in the ancient world is different form the parasite and installed Albayukimaaúa in each of the Family is so when transmitted from host to another passes stages growth