Aromaticity reversals between the electronic ground (S0) and low-lying singlet (S1, S2) and triplet (T1, T2, T3) states of naphthalene and anthracene are investigated by calculating the respective off-nucleus isotropic magnetic shielding distributions using complete-active-space self-consistent field (CASSCF) wavefunctions involving gauge-including atomic orbitals (GIAOs). The shielding distributions around the aromatic S0, antiaromatic S1 (1Lb), and aromatic S2 (1La) states in naphthalene are found to resemble the outcomes of fusing together the respective S0, S1, and S2 shielding distributions of two benzene rings. In anthracene, 1La is lower in energy than 1Lb, and as a result, the S1 state becomes aromatic, and the S2 state becomes antiaromatic; the corresponding shielding distributions are found to resemble extensions by one ring of those around the S2 and S1 states in naphthalene. The lowest antiaromatic singlet state of either molecule is found to be significantly more antiaromatic than the respective T1 state, which shows that it would be incorrect to assume that the similarity between the (anti)aromaticities of the S1 and T1 states in benzene, cyclobutadiene, and cyclooctatetraene would be maintained in polycyclic aromatic hydrocarbons.
DBNRHM Sami, International Journal of Research in Social Sciences and Humanities, 2020
Background: Polymethylmethacrylate (PMMA) has relatively unsatisfactory mechanical properties such as low flexural strength and impact strength also dimensional instability. Material and method: Zirconium silicate nanoparticles were coated with a layer of trimethoxysilylpropylmethacrylate (TMSPM) before sonication in monomer (MMA) with the percentages 1% and 1.5% by weight then mixed with powder using conventional procedure, (150) samples were prepared and divided into three groups, each group consisted of (50) samples, the first group prepared from PMMA without addition (control), another group with the addition of 1% wt Zrsio4 nanoparticles (experimental) and the third one with 1.5% wt Zrsio4 nanoparticles (experimental). Each group
... Show MoreAbstract: This study aims to investigate the backscattering electron coefficient for SixGe1-x/Si heterostructure sample as a function of primary electron beam energy (0.25-20 keV) and Ge concentration in the alloy. The results obtained have several characteristics that are as follows: the first one is that the intensity of the backscattered signal above the alloy is mainly related to the average atomic number of the SixGe1-x alloy. The second feature is that the backscattering electron coefficient line scan shows a constant value above each layer at low primary electron energies below 5 keV. However, at 5 keV and above, a peak and a dip appeared on the line scan above Si-Ge alloy and Si, respectively, close to the interfacing line
... Show MoreA case–control study (80 patients with chronic hepatitis B virus [HBV] infection and 96 controls) was performed to evaluate the association of an IL12A gene variant (rs582537 A/C/G) with HBV infection. Allele G showed a signifcantly lower frequency in patients compared to controls (31.2 vs. 46.9%; probability [p]=0.009; corrected p [pc]=0.027) and was associated with a lower risk of HBV infection (odds ratio [OR]=0.49; 95% confdence interval [CI]=0.29–0.83). A similar lower risk was associated with genotypes CG (17.5 vs. 29.2; OR=0.25; 95% CI=0.08–0.81; p=0.02) and GG (10.0 vs. 16.7; OR=0.25; 95% CI=0.07–0.91; p=0.036), but the pc value was not signifcant (0.12 and 0.126, respec‑ tively). Serum IL35 levels showed signifcant difere
... Show MoreThis research aims at building a proposed training program according to the self-regulated strategies for the mathematics teachers and to identify the effect of this program on relational Mathematics of teachers. The sample of the research was (60) Math teachers; (30) teachers as experimental group and (30) teachers as control group. The results of the current research reacheded that the proposed training program according to some self-managed learning strategies, meets the needs of trainees with remarkable effectiveness to improve the level of their teaching performance to achieve the desired goals. Training teacher according to self-managed learning strategies is effective in bringing about the transition of training to their students
... Show MoreThe aim of the work is synthesis and characterization of bidentate ligand [dipotassium sodium7-((E)-2-(2-((Z)-1-carboxylatoethylideneamino)thiazol-4-yl)-2 (carboxylatemethoxyimino) acet amido)-8-oxo-3-vinyl-5- thia-1-azabicyclo[4.2.0] oct-2- ene-2- carboxylate] [Nak2L], from the reaction of cefixime with sodium pyruvet to produce the ligand [Nak2L], the reaction was carried out in methanol as a solvent under reflux. The prepared ligand [Nak2L] which was characterized by FT-IR, UV-Vis spectroscopy, 1H, 13C-NMR spectra, Mass spectra, (C.H.N) and melting point. The mixed ligand complexes were prepared from ligand [Nak2L] was used as a primary ligand while 8-hydroxy quinoline [Q] was used as a secondary ligand with metal ion M(?).Where M(?) =
... Show MoreIn this work, InSe thin films were deposited on glass substrates by thermal evaporation technique with a deposit rate of (2.5∓0.2) nm/sec. The thickness of the films was around (300∓10) nm, and the thin films were annealed at (100, 200 and 300)°C. The structural, morphology, and optical properties of Indium selenide thin films were studied using X-ray diffraction, Scanning Electron Microscope and UV–Visible spectrometry respectively. X-ray diffraction analyses showed that the as deposited thin films have amorphous structures. At annealing temperature of 100°C and 200°C, the films show enhanced crystalline nature, but at 300°C the film shows a polycrystalline structure with Rhombohedral phas
New chelating ligand derived from triazole and its complexes with metal ions Rhodium, Platinum and Gold were synthesized. Through a copper (I)-catalyzed click reaction, the ligand produced 1,3-dipolar cycloaddition between 2,6-bis((prop-2-yn-1-yloxy) methyl) pyridine and 1-azidododecane. All structures of these new compounds were rigorously characterized in the solid state using spectroscopic techniques like: 1HNMR, 13CNMR, Uv-Vis, FTIR, metal and elemental analyses, magnetic susceptibility and conductivity measurements at room temperature, it was found that the ligand acts as a penta and tetradentate chelate through N3O2, N2O2, and the geometry of the new complexes are identified as octahedral for (Rh & Pt) complexes a
... Show MoreSince the COVID-19 pandemic began, there have been concerns related to the preparedness of healthcare workers (HCWs). This study aimed to describe the level of awareness and preparedness of hospital HCWs at the time of the first wave.
This multinational, multicenter, cross-sectional survey was conducted among hospital HCWs from February to May 2020. We used a hierarchical logistic regression multivariate analysis to adjust the influence of variables based on awareness and preparedness. We then used association rule mining to identify relationships between HCW confidence in handling suspected