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 Muslim woman actively participated in narrating, preserving, controlling and maintaining the hadith, along with her brother, the man who later became an inexhaustible representative of the effort to preserve, control, and narrate the Sunnah. Undoubtedly, the mothers of the believers, may God be pleased with them, had a great advantage in communicating Islam and spreading the Sunnah of the Prophet Especially among women, all of them heard from him, may God’s prayers and peace be upon him, and lived with him in the details of his life on the disparity between them in memorizing and narrating and publishing them. It narrated (378) recently, and it is considered the second narrator after the mother of the believers Aisha, may God be pl
... Show MoreIn many oil fields only the BHC logs (borehole compensated sonic tool) are available to provide interval transit time (Δtp), the reciprocal of compressional wave velocity VP.
To calculate the rock elastic or inelastic properties, to detect gas-bearing formations, the shear wave velocity VS is needed. Also VS is useful in fluid identification and matrix mineral identification.
Because of the lack of wells with shear wave velocity data, so many empirical models have been developed to predict the shear wave velocity from compressional wave velocity. Some are mathematical models others used the multiple regression method and neural network technique.
In this study a number of em
... Show MoreThe CIGS/CdS p-n junction thin films were fabricated and deposited at room temperature with rate of deposition 5, and 6 nm secG1 , on ITO glass substrates with 1mm thickness by thermal evaporation technique at high vacuum pressure 2×10G5 mbar, with area of 1 cm2 and Aluminum electrode as back contact. The thickness of absorber layer (CIGS) was 1 µm while the thickness of the window layer CdS film was 300 nm. The X-ray Diffraction results have shown that all thin films were polycrystalline with orientation of 112 and 211 for CIGS thin films and 111 for CdS films. The direct energy gaps for CIGS and CdS thin films were 1.85 and 2.4 eV, respectively. Atomic Force Microscopy measurement proves that both films CIGS and CdS films have nanostru
... Show MoreThe aim of this study was to identify the depth of the mouth and its shape in some local fish belonging to the Cyprinidae family, and the extent to which the depth of the mouth is related to the way of feeding and the nature of food as well as the feeding habits of those species collected specifically from the Tigris River, the results showed a relationship of depth oral cavity with head length was highly significant at (P < 0.01) for all studied species. Also, there was a highly significant relationship between the height of the pharyngeal tooth-bearing bone and the depth of the oral cavity for fish of this local family.
In our work present, the application of strong-Lensing observations for some gravitational lenses have been adopted to study the geometry of the universe and to explain the physics and the size of the quasars. The first procedure was to study the geometrical of the Lensing system to determine the relation between the redshift of the gravitational observations with its distances. The second procedure was to compare between the angular diameter distances "DA" calculated from the Euclidean case with that from the Freedman models, then evaluating the diameter of the system lens. The results concluded that the phenomena are restricted to the ratio of distance between lens and source with the diameter of the lens noticing.
Density Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C
... Show MoreAlzheimer’s disease (AD) is an age-related progressive and neurodegenerative disorder, which is characterized by loss of memory and cognitive decline. It is the main cause of disability among older people. The rapid increase in the number of people living with AD and other forms of dementia due to the aging population represents a major challenge to health and social care systems worldwide. Degeneration of brain cells due to AD starts many years before the clinical manifestations become clear. Early diagnosis of AD will contribute to the development of effective treatments that could slow, stop, or prevent significant cognitive decline. Consequently, early diagnosis of AD may also be valuable in detecting patients with dementia who have n
... Show MoreThe data communication has been growing in present day. Therefore, the data encryption became very essential in secured data transmission and storage and protecting data contents from intruder and unauthorized persons. In this paper, a fast technique for text encryption depending on genetic algorithm is presented. The encryption approach is achieved by the genetic operators Crossover and mutation. The encryption proposal technique based on dividing the plain text characters into pairs, and applying the crossover operation between them, followed by the mutation operation to get the encrypted text. The experimental results show that the proposal provides an important improvement in encryption rate with comparatively high-speed Process
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