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 azo ligand obtained from the diazotization reaction of 2-aminobenzothiazole and 4- nitroaniline yielded a novel series of complexes with Co(II), Ni(II), Cu(II), and Zn(II) ions. The complexes were investigated using spectral techniques such as UV-Vis, FT-IR, 1H and 13C NMR spectroscopic analyses, LC-MS and atomic absorption spectrometry, electrical conductivity, and magnetic susceptibility. The molar ratio of the synthesized compounds was determined using the ligand exchange ratio, which revealed the metal-ligand ratios in the isolated complexes were 1:2. The synthesized complexes were tested for antimicrobial activity against S. aureus, E. coli, C. albicans, and C. tropicalis bacterial species. Additionally, their binding affinities we
... Show MoreMechanical degradation hampers the practical usage of polymers for turbulent drag reduction
application. Mechanical degradation refers to the chemical process in which the activation energy of
polymer chain scission is exceeded by mechanical action on the polymer chain, and bond rupture
occurs. When a water-soluble polymer and surfactant are mixed in water solution, the specific structures
(aggregates) are formed, in which polymer film is formed around micelle. In this work, Xanthan gum (XG) –
Sodium lauryl ether sulfate (SELS) complex formation and its effect on percentage viscosity reduction
(%VR) was studied. It was found that SELS surfactant reduced the mechanical degradation of XG much
more efficiently than th
Background: The long term survival of dental implants is evaluated by the amount of crestal bone loss around the implants. Some initial loss of bone around dental implants is generally expected. There is reason to believe that reflecting a mucoperiosteal flap promotes crestal bone loss in the initial phase after an implant has been inserted. The surgical placement of a dental implant fixture is constantly changing and in recent years, there has been some interest in developing techniques that minimize the invasive nature of the procedure, with flapless implant surgery being advocated. The purpose of this study was to compare the radiographic level of the peri- implant bone after implant placement between traditional flapped surgery and f
... Show MoreThe topic area of that’s research dealing with values which adopted by Iraqi people since 1980, many changes and variables which make many situations and skills which the life is suitable in war and conflicts times. That’s values like traditional and ordering, traditionalism mean the conservation about values s and tradition which society adopted its. The Iraqi society suffering from many changes since 1980-2003, the consequently of that’s changes make Iraqi citizen more interested about luxury needs like clothes, while decreasing the interested about liberty of thought, beauty, show evidence of identity, and openness of mind. The processing of values changes associated with political behavior of Iraqi people which lead to weaken o
... Show MoreThis research is addressing the effect of different ferrocene concentration (0.00, 2.15x10-3, 4.30x10-3, 8.60x10-3, and 12.9x10-3) on the bulk free radical polymerization of methyl methacrylate monomer in benzene using benzoyl peroxide as initiator. The polymerization was conducted at 60º C under free oxygen atmosphere. The resulting polymers were characterized by FTIR. The results were compared with the presence and absence of ferrocene at 10% conversion. The %conversion was 3.04% with no ferrocene present in the polymerization medium and its increase to 9.06 with a first lowest ferrocene concentration added, i.e. 2.15 x10-3mol/l. This was positively reflected on the poly(methyl methacrylate) molecular weight measured by viscosity techniq
... Show MoreDyslexia is a learning disability in which people face difficulty reading though they are intelligent and have motivation for reading. Therefore; it impacts the portion of the brain responsible for processing language. Such a condition compromises the learning efficiency of the affected person, which generally gets unnoticed. Even affected children are unaware of their state. The study investigates the knowledge and awareness of dyslexia among teachers of English in Iraqi primary schools. this study has three objectives: (i) To investigate the amount of awareness and knowledge among the primary school teachers of English in Baghdad City about dyslexia.; (ii) To examine how English teachers’ awareness of dyslexia is affected by the
... Show MoreThis study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.
... Show MoreBackground: The problem of difficult gallbladder is not clearly defined and associated with real missing of therapeutic approaches that decreased morbidity. Moreover, the difficult gallbladder was reported as a contributing risk factor for biliary injury due to raised difficulty in surgical dissection within Calot’s triangle. The aim of this study is to determine the surgical outcomes of the open fundus-first cholecystectomy in lowering the rate of lethal intraoperative risks.
Subjects and Methods: Our prospective study conducted during the period of January 2019 to December 2022 at Ibn Sina specialized hospital, Khartoum, Sudan, for two hundred and fifty-three patients underw
... Show MoreNew ligand of N-(pyrimidin-2-yl carbamothioyl)acetamide was synthesized and its complexes with (VO(II), Mn (II), Cu (II), Zn (II), Cd (II) and Hg (II) are formed with confirmation of their structures on the bases of spectroscopic analyses. Antimicrobial activity of new complexes are studied against Gram positive S. aureus and Gram negative E. coli, Proteus, Pseudomonas. The octahedral geometrical structures are proved depending on the outcomes from the preceding procedures. Keywords: pyrimidin-2-amine, acetyl isothiocyanate, complexes, Antimicrobial activity