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.
HTH Ali Tarik Abdulwahid , Ahmed Dheyaa Al-Obaidi , Mustafa Najah Al-Obaidi, eNeurologicalSci, 2023
Conflict, peace, and sports have a long history as practical realities, and their correlation has become an important subject of study in the last decades of the twentieth century. Sport has infiltrated peace and conflict studies as a tool for resolving conflict and building peace, but opinions have differed between those who say it is a positive tool and others who see it as negative. The Gulf Cup is one of the champions that have never been studied, and in-depth research about it has not been done. This tournament has affected the relations between the states involved. The politics cast its shadow on the Gulf Cup. The paper aims to shed light on how political events in the region have consistently affected the Gulf Cup and how politics in
... Show MoreStarting from the term (forbidden montage) initiated by the French critic (Andre Bazin) as a method of processing the movies that depend on (mise en scene) achieved by the action of the camera and its ability to photograph and employ the depth of the field, in addition to the possibility of free movement without interruption in the filming environment in order to avoid montage as much as possible (the montage that distorts focus and distracts attention and moves away from realism, which is the most important theoretical pillar of Bazin in photography). The pursuit was behind a cinema that depicts its topics in one integrated snapshot with all its details thus approximating reality without any interference of montage. Our study sta
... Show MoreIn this work, we synthesized thirteen compounds of 1-(2-furoyl)thiourea derivatives 1-13 by conversion of 2-furoyl chloride to 2-furoyl isothiocyanate by reacting it with potassium thiocyanate in dry acetone in a quite short reflux time then, in the same pot, different of (primary and secondary amines) were added individually to achieve thiourea derivatives. The products were characterized spectroscopically using (FT-IR, 1H NMR and 13C NMR) techniques. Some of them were evaluated as antioxidant agents using DPPH radical scavenging method, and all were examined theoretically as enzyme inhibitors against Bacillus pasteurii urease (pdb id: 4ubp) and by studying molecular docking using Autodock (4.2.6) software.
Porosity is important because it reflects the presence of oil reserves. Hence, the number of underground reserves and a direct influence on the essential petrophysical parameters, such as permeability and saturation, are related to connected pores. Also, the selection of perforation interval and recommended drilling additional infill wells. For the estimation two distinct methods are used to obtain the results: the first method is based on conventional equations that utilize porosity logs. In contrast, the second approach relies on statistical methods based on making matrices dependent on rock and fluid composition and solving the equations (matrices) instantaneously. In which records have entered as equations, and the matrix is sol
... Show MoreNew complcxcof Cu (ll),Ni(ll) ,Co(ll), and Zn(ll) wi th 2- amino-5-p-Fiouro Phenyl 1,3,4-Thiadiazole have been synthesized . The products were isolated , studied and characterized by physical measurements, i.e., (Ff -IR) ,UV-Vis and the melting points were determined .The new Schiff base (L) has been used to prepare some complexes .The prepared complexes were identified and their tructural geometry were suggested.
New complexes of Cu (ll), Ni (ll), Co (ll), and Zn (ll) wi th 2-amino-5-p-Fiouro Phenyl 1, 3, 4-Thiadiazole have been synthesized. The products were isolated, studied and characterized by physical measurements, ie,(Ff-IR), UV-Vis and the melting points were determined. The new Schiff base (L) has been used to prepare some complexes. The prepared complexes were identified and their structural geometry were suggested
Pregnancy and delivery are physiological conditions that are marked by abrupt alterations to hormones, immunological and molecular characters. The current study aimed to evaluate oxytocin (OT), prolactin (PRL), cortisol and insulin growth factor-2 (IGF-2) levels as physiological biomarkers; programmed cell death protein-1 (PD-1), programmed cell death ligand-1 (PD-L1),interleukin-6 (IL-6) as immunological biomarkers, and single nucleotide polymorphisms (SNPs; rs53576 and rs2254298) of oxytocin receptor gene OXTR as molecular factors in samples of Iraqi women undergoing caesarean section (CS) and normal delivery (ND). Blood samples were collected from 96 pregnant women at term with ages ranging between 16-43 years. Regarding
... Show MoreContracaecum rudolphii Hartwich, 1964 is a nematode which causes major concerns to human and wildlife animal’s health. However, the population genetics of C. rudolphii has been poorly studied in Iraq. In order to gain a deeper understanding in the outline of the genetic diversity of the nematode C. rudolphii that were isolated from its host cormorant Phalacrocorax carbo (Linnaeus, 1758), in the middle areas of Iraq, twenty specimens of C. rudolphii adults were isolated from nine individuals of P. carbo. The first (ITS-1) internal transcribed spacers (ITS) of ribosomal DNA (rDNA) of C. rudolphii were amplified using conventional polymerase chain reaction (PCR); then, the amplicons were subjected to sequencing. Concatenation of ITS
... Show MoreContracaecum rudolphii Hartwich, 1964 is a nematode which causes major concerns to human and wildlife animal’s health. However, the population genetics of C. rudolphii has been poorly studied in Iraq. In order to gain a deeper understanding in the outline of the genetic diversity of the nematode C. rudolphii that were isolated from its host cormorant Phalacrocorax carbo (Linnaeus, 1758), in the middle areas of Iraq, twenty specimens of C. rudolphii adults were isolated from nine individuals of P. carbo. The first (ITS-1) internal transcribed spacers (ITS) of ribosomal DNA (rDNA) of C. rudolphii were amplified using conventional polymerase chain reaction (PCR); then, the amplicons were subjected to sequencing. Concatenation of ITS-1 (rD
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