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.
New series of 4, 4'-((2-(Aryl)-1H-benzo [d] imidazole-1, 3 (2H)-diyl) bis (methylene)) Diphenol (3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr
... Show MoreNew series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hy
... Show MoreThe subject of social capital is of great importance, as it provides an analytical framework for researchers interested in understanding the impact of the Internet on many dimensions of human and social life. And because social networking sites have infiltrated societies and produced new variables at the level of human and social communication, this study came to examine the relationship between the use of the social networking site Facebook and the accumulation of social capital among a sample of University of Algeria 3 students, by researching the variables of intensity of use and patterns of use as independent variables and their relationship to social capital. The results of the field study revealed a strong relationship between the
... Show MoreThe article characterizes metaphors and comparisons as a means of rethinking the phenomena of the surrounding world; two directions are named within which metaphors and comparisons are studied: 1) the linguo-classification direction combines several classifications of metaphors and comparisons, which are basically focused on comparing two denotations through the meanings of word forms that are part of the trope; 2) the theoretical and conceptual direction is associated with the concept of conceptual displacement and is the basis of the theoretical and methodological study of metaphor and comparison, i.e. the modern theory of metaphor is being formed; The main attention is focused on the comparative concept of Aristotle, which postul
... Show MoreA Survey Study Of A Sample Of The Public Of Baghdad Governorate
The current study aimed to identify the most prominent psychological and behavioral repercussions of the exposure of the elderly to the news of the Corona pandemic and to determine the mechanisms of their exposure. On an intended sample on both sides of (Al-Karkh and Al-Rasafa) and the simple random sample was adopted to choose the place of distribution of the questionnaire and the intentional sample.
The research concluded several results, most TV news is still a primary source of information and that most of the sample move between stations to see more information about the pandemic and that the presentation of views confuses the elderly ،There
... Show MoreAluminum oxide thin films were prepared by dc reactive sputtering technique using different mixing ratios of argon and oxygen gases (90:10, 70:30, 50:50, 30:70, and 10:90). These films were characterized to introduce their crystalline structures, surface morphology, and elemental composition. A progressive transition occurs from a predominantly amorphous to a highly crystalline Al2O3 film as the oxygen content in the Ar:O2 gas mixture is increased. Increasing the oxygen content leads to a progressive decrease in surface roughness, resulting in smoother and more uniform films with finer granular features. The oxygen-rich environments yield the smoothest surfaces, while argon-rich environments result in significantly rougher surfaces. These f
... Show MoreThe field of Optical Character Recognition (OCR) is the process of converting an image of text into a machine-readable text format. The classification of Arabic manuscripts in general is part of this field. In recent years, the processing of Arabian image databases by deep learning architectures has experienced a remarkable development. However, this remains insufficient to satisfy the enormous wealth of Arabic manuscripts. In this research, a deep learning architecture is used to address the issue of classifying Arabic letters written by hand. The method based on a convolutional neural network (CNN) architecture as a self-extractor and classifier. Considering the nature of the dataset images (binary images), the contours of the alphabet
... Show MoreThe study of sex Structure and age characteristics of an important element of the
follow-up changes between different population groups, which are connected to a large degree
the demographic, social and economic characteristics, particularly since each population
group varying characteristics in terms of age, sex entail social, demographic, cultural and
economic implications, and from that the researcher has taken from Structure of sex and age
for population in the district of Tuz Khurmatu for (1997-2012 ) the subject of consideration
and maintain compared to see the contrast between them. Qualitative Research for installation
and the age of the urban and rural areas has touched the judiciary, as well as its respects