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Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low‐Lying Electronic States of S <sub>2</sub> N <sub>2</sub>
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Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S0, S1 and T1 were also assessed using additional magnetic criteria including nucleus-independent chemical shifts (NICS) and magnetic susceptibilities calculated at several levels of theory, the highest of which were CCSDT-GIAO/cc-pVTZ for S0 and CASSCF(22,16)-GIAO/aug-cc-pVQZ for S1 and T1. The results strongly suggest that: 1) the S0 electronic ground state of S2N2 is aromatic but less so than the electronic ground state of benzene; 2) S1 is profoundly antiaromatic, to an extent that removes any bonding interactions that would keep the atoms together; and 3) T1 is also antiaromatic, but its antiaromaticity is more moderate and similar to that observed in the electronic ground state of square cyclobutadiene. S2N2 is the first example of an inorganic ring for which theory predicts substantial changes in aromaticity upon vertical transition from the ground state to the first singlet excited or lowest triplet electronic states.

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Publication Date
Wed May 01 2024
Journal Name
Journal Of Physics: Conference Series
Study of The Effect of Concentration on The Efficiency of The Sensitive N749-TiO<sub>2</sub> Solar Cell
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Abstract<p>In this research, we studied the effect of concentration carriers on the efficiency of the N749-TiO<sub>2</sub> heterogeneous solar cell based on quantum electron transfer theory using a donor-acceptor scenario. The photoelectric properties of the N749-TiO<sub>2</sub> interfaces in dye sensitized solar cells DSSCs are calculated using the J-V curves. For the (CH3)3COH solvent, the N749-TiO<sub>2</sub> heterogeneous solar cell shows that the concentration carrier together with the strength coupling are the main factors affecting the current density, fill factor and efficiency. The current density and current increase as the concentration increases and the </p> ... Show More
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Publication Date
Sun Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Thermophysical properties of [EMIM][BF<sub>4</sub>] and [HMIM][PF<sub>6</sub>] imidazolium ionic liquids with MWCNTs
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Abstract<p>In this study, several ionanofluids (INFs) were prepared in order to study their efficiency as a cooling medium at 25 °C. The two-step technique is used to prepare ionanofluid (INF) by dispersing multi-walled carbon nanotubes (MWCNTs) in two concentrations 0.5 and 1 wt% in ionic liquid (IL). Two types of ionic liquids (ILs) were used: hydrophilic represented by 1-ethyl-3-methylimidazolium tetrafluoroborate [EMIM][BF<sub>4</sub>] and hydrophobic represented by 1-hexyl-3-methylimidazolium hexafluorophosphate [HMIM][PF<sub>6</sub>]. The thermophysical properties of the prepared INFs including thermal conductivity (TC), density and viscosity were measured experimental</p> ... Show More
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Publication Date
Thu Mar 30 2023
Journal Name
Optics Continuum
Ultrafast lithium disilicate veneer debonding time assisted by a CO<sub>2</sub> laser with temperature control
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We report on using a CO2 (10.6 µm) laser to debond the lithium disilicate veneers. Sixty-four sound human premolar teeth and 64 veneer specimens were used in the study. The zigzag movement via CO2 laser handpiece along with an air-cooled jet to prevent temperature elevation above the necrosis temperature limit (5.5 C°) was applied. The optimal deboning irradiation time was super-fast, at about 5 seconds at 3 Watt CO2 laser power. It is 20 times less than any previously published work for veneers debonding. The enamel beneath the debonded veneers has been assessed by atomic force microscopy (AFM) and shear stress technique as criteria for the easiness of debonding. The

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Publication Date
Fri Apr 01 2022
Journal Name
International Journal Of Nanoscience
Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em

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Publication Date
Wed Dec 12 2018
Journal Name
Iop Conference Series: Materials Science And Engineering
The performance of MnO<sub>2</sub>/graphite electrode for TOC removal from wastewater by indirect electrochemical oxidation process
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Electrochemical oxidation in the presence of sodium chloride used for removal of phenol and any other organic by products formed during the electrolysis by using MnO2/graphite electrode. The performance of the electrode was evaluated in terms fraction of phenol and the formed organic by products removed during the electrolysis process. The results showed that the electrochemical oxidation process was very effective in the removal of phenol and the other organics, where the removal percentage of phenol was 97.33%, and the final value of TOC was 6.985 ppm after 4 hours and by using a speed of rotation of the MnO2 electrode equal to 200 rpm.

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Publication Date
Tue Jan 01 2019
Journal Name
Indian Journal Of Public Health Research &amp; Development
Effect of <i>Olea europea</i> L Extraction and TiO<sub>2</sub> Nanoparticles against <i>Pseudomonas aeruginosa</i>
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Publication Date
Fri Mar 10 2017
Journal Name
Superconductor Science And Technology
Conceptual designs of conduction cooled MgB<sub>2</sub> magnets for 1.5 and 3.0 T full body MRI systems
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Publication Date
Wed Apr 01 2020
Journal Name
Canadian Journal Of Physics
Influence of the variation in the Hubbard parameter (<i>U</i>) on activation energies of CeO<sub>2</sub>-catalysed reactions
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Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl

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Publication Date
Sun Nov 10 2019
Journal Name
Journal Of Engineering And Applied Sciences
Fabrication and Properties of Ag<sub>2</sub>O/Si Heterojunction Solar Cell Pure and Doped (Sb, Sn and Se)
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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
The effect of the Doping with Cobalt Transition Metal on the Dielectric and Structural Properties of Fe<sub>0.5</sub>Co<sub>x</sub>Mg<sub>0.95-x</sub>O Nanoparticles Synthesized by Sol-Gel Assisted Auto-Combustion
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Abstract<p>The compound Fe<sub>0.5</sub>Co<sub>x</sub>Mg<sub>0.95-x</sub>O where (x= 0.025, 0.05, 0.075, 0.1) was prepared via the sol-gel technique. The crystalline nature of magnesium oxide was studied by X-ray powder diffraction (XRD) analysis, and the size of the sample crystals, ranging between (16.91-19.62nm), increased, while the lattice constant within the band (0.5337-0.4738 nm) decreased with increasing the cobalt concentration. The morphology of the specimens was studied by scanning electron microscopy (SEM) which shows images forming spherical granules in addition to the presence of interconnected chips. The presence of the elements involved in the super</p> ... Show More
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