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.
The Impact of Intellectual trends on the nature of the Economic Structure of Iraq
Abstract
The Umayyad poets tried to invest all artistic tools in order to achieve a measure of creativity in their texts. The phenomenon of visual composition is breaking the familiar writing system, with the aim of increasing the number of possible connotations. The visual in the Umayyad poetry tries to replace it through expression with the visual image, and its manifestations were manifested by the multiplication of punctuation marks in the body of the poetic text and the tearing of the single poetic line by cutting it into several sentences or repetition.
Keywords: visual formation, poetic writing, Umayyad poetry, recipien
The research deals with the principle of the prohibition of international waterway diversion in the law of international watercourses. The research reviews individual and collective doctrinal efforts that have touched upon the principle as an internationally wrongful act because of its serious damage and consequences for downstream States. The research addresses the nature of the principle of the prohibition of diversion of international watercourses; its various effects; principles of international law establishing the principle of prohibition of diversion; and its application in State practice and international justice. This principle has been enshrined in most international treaties and judicial decisions. The principle of prohibition
... Show MoreSynthesis and study liquid crystalline properties of novel Benzimidazol-8-hydroxyquinoline complexes by reaction of a-Chloro acetic acid with 3,3'-dimethylbiphenyl-4,4'-diamine in 10% aqueous sodium hydroxide to synthesized compound [I] then the later compound reacted with o-phenylenediamine in 4N Hydrochloric acid to synthesized compound N4,N4'-bis((1H-benzo[d]imidazol-2-yl)methyl)-3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine =[II] . While the complexes [III],[IV],[V],[VI] and [VII] synthesized from reacted compound [II] , 8-hydroxyquinoline with metal(II) salts { M= Mn(II), Fe(II), Ni (II), Cu(II),and Zn(II)}. Newly synthesized compounds were characterized using melting points, FT-IR, UV-Vis spectra, and some of them 1H NMR spectroscopy. ma
... Show MoreNature and natural beauty have always been the source of inspiration for poets and mystics. For them, nature is one of the most recurrent and celebrated themes. It is a significant symbol of the beauty, righteousness and freshness they are looking for. For religious and mystical poets, it is a reference to God, his beauty, and splendour. Comparing it with the scripture, Thomas Ryan, a Catholic priest and a mystical writer, says ''The Bible is the 'small book', the world of nature is the 'big book'. Both reveal the Creator.''1
For Muslim mystics, God does exist everywhere as the Qur'an states: ''Wherever (Whithersoever) you turn, there is God's face” (Chapter (Surah): 2
... Show MoreEmotion could be expressed through unimodal social behaviour’s or bimodal or it could be expressed through multimodal. This survey describes the background of facial emotion recognition and surveys the emotion recognition using visual modality. Some publicly available datasets are covered for performance evaluation. A summary of some of the research efforts to classify emotion using visual modality for the last five years from 2013 to 2018 is given in a tabular form.
Objectives: Although the Frankfort Horizontal (FH) and sella-nasion were routinely used as craniofacial reference planes, the inter-individual orientations were changeable when related to true horizontal (HOR). Natural head position (NHP) is a reproducible, standardized position, with the head in an upright posture and eyes focused on a point in the distance at eye level so that the visual axis is horizontal. The natural head position has importance in anthropological as well as in orthodontic fields, as this position has a relatively fixed relationship to the true horizontal and vertical planes. However, NHP is clinically not simple and it takes long time to be recorded, in addition to a deficiency in the tools utilized in the NHP and l
... Show MoreIn this review paper, several research studies were surveyed to assist future researchers to identify available techniques in the field of infectious disease modeling across complex networks. Infectious disease modelling is becoming increasingly important because of the microbes and viruses that threaten people’s lives and societies in all respects. It has long been a focus of research in many domains, including mathematical biology, physics, computer science, engineering, economics, and the social sciences, to properly represent and analyze spreading processes. This survey first presents a brief overview of previous literature and some graphs and equations to clarify the modeling in complex networks, the detection of soc
... Show MoreThe demand for electronic -passport photo ( frontal facial) images has grown rapidly. It now extends to Electronic Government (E-Gov) applications such as social benefits driver's license, e-passport, and e-visa . With the COVID 19 (coronavirus disease ), facial (formal) images are becoming more widely used and spreading quickly, and are being used to verify an individual's identity, but unfortunately that comes with insignificant details of constant background which leads to huge byte consumption that affects storage space and transmission, where the optimal solution that aims to curtail data size using compression techniques that based on exploiting image redundancy(s) efficiently.