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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
Tue Oct 01 2024
Journal Name
Journal Of Physics: Conference Series
An Effect of Al on the Properties of ZnIn<sub>2</sub>Se<sub>4</sub> Thin Film
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Abstract<p>Zinc-indium-selenide ZnIn<sub>2</sub>Se<sub>4</sub> (ZIS) ternary chalcopyrite thin film on glass with a 500 nm thickness was fabricated by using the thermal evaporation system with a pressure of approximately 2.5×10<sup>−5</sup> mbar and a deposition rate of 12 Å/s. The effect of aluminum (Al) doping with 0.02 and 0.04 ratios on the structural and optical properties of film was examined. The utilization of X-ray diffraction (XRD) was employed to showcase the influence of aluminum doping on structural properties. XRD shows that thin ZIS-pure, Al-doped films at RT are polycrystalline with tetragonal structure and preferred (112) orientation. Where the </p> ... Show More
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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Theoretical Estimation of Electronic Flow Rate at Al-TiO<sub>2</sub> Interfaces System
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Abstract<p>The mechanism of the electronic flow rate at Al-TiO<sub>2</sub> interfaces system has been studied using the postulate of electronic quantum theory. The different structural of two materials lead to suggestion the continuum energy level for Al metal and TiO<sub>2</sub> semiconductor. The electronic flow rate at the Al-TiO2 complex has affected by transition energy, coupling strength and contact at the interface of two materials. The flow charge rate at Al-TiO2 is increased by increasing coupling strength and decreasing transition energy.</p>
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Publication Date
Thu Apr 06 2017
Journal Name
Chalcogenide Letters
CdS/PMMA-based inorganic/organic heterojunction for H<sub>2</sub>S gas sensing
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The performance of H2S sensor based on poly methyl methacrylate (PMMA)-CdS nanocomposite fabricated by spray pyrolysis technique has been reported. XRD pattern diffraction peaks of nano CdS has been indexed to the hexagonally wurtzite structured The nanocomposite exhibits semiconducting behavior with optical energy gap of4.06eV.SEM morphology appears almost tubes like with CdS/PMMA network. That means the addition of CdS to polymer increases the roughness in the film and provides high surface to volume ratio, which helps gas molecule to adsorb on these tubes. The resistance of PMMA-CdS nanocomposite showed a considerable change when exposed to H2S gas. Fast response time to detect H2S gas was achieved by using PMMA-CdS thin film sensor. The

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Publication Date
Sun Jan 01 2017
Journal Name
Catalysis Science &amp; Technology
Mechanisms governing selective hydrogenation of acetylene over γ-Mo<sub>2</sub>N surfaces
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We demonstrate that the selective hydrogenation of acetylene depends on energy profile of the partial and full hydrogenation routes and the thermodynamic stability of adsorbed C2H2 in comparison to C2H4.

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Publication Date
Wed May 01 2024
Journal Name
Journal Of Physics: Conference Series
A study of the Electrical and Dialectical proprieties of S<sub>60-</sub>Se<sub>40-X</sub>-Pb<sub>X</sub>Chalcogenide Compound
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Abstract<p>In this study, the melting-cooling method was used to prepare the chalcogenide compound S<sub>60</sub>-Se<sub>40-X</sub>-Pb<sub>X</sub>. Four samples were obtained by partial replacement of Selenium with Lead in the weight ratios x = 0, 10, 20, and 30, respectively. The materials were mixed separately, ground, placed in quartz ampoules, and heated to 500 degrees Celsius. After conducting several operations on the samples, their insulating properties were studied, represented by the real dielectric constant and the imaginary dielectric constant, and the electrical conductivity was measured as a function of the frequency. It was found that partial replacement plays an impo</p> ... Show More
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Publication Date
Tue Nov 02 2021
Journal Name
Indonesian Journal Of Chemistry
Preparation and Characterization of New Tetra-Dentate N&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;2&lt;/sub&gt; Schiff Base with Some of Metal Ions Complexes
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This study describes preparation a new series of tetra-dentate N2O2 dinuclear complexes Cr(III), Co(II)and Cu(II) of the Schiff base 2-[5-(2-hydroxy-phenyl)-1,3,4-thiadiazol-2-ylimino]-methyl-naphthalen-1-ol], (LH2) derived from 1-hydroxy-naphthalene-2-carbaldehyde with 2-amino-5-(2-hydroxy-phenyl)-1,3,4-thiadiazole. These ligands were characterized by FT-IR, UV-Vis, Mass spectra, elemental analysis, and 1H-NMR. All prepared complexes have been characterized by conductance measurement, magnetic susceptibility, electronic spectra, infrared spectrum, thermal Analysis (TGA), and metal analysis by atomic absorption. The stoichiometry of metal to ligand, magnetic susceptibility, and electronic spectra measurements show an octahedral geom

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Publication Date
Tue Jul 17 2018
Journal Name
Materials Research Express
Structural, electronic and thermodynamic properties of bulk and surfaces of terbium dioxide (TbO<sub>2</sub>)
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This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cle

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Publication Date
Tue Jan 18 2022
Journal Name
Materials Science Forum
The Effect of Gamma Radiation on the Manufactured HgBa&lt;sub&gt;2&lt;/sub&gt;Ca&lt;sub&gt;2&lt;/sub&gt;Cu&lt;sub&gt;2.4&lt;/sub&gt;Ag&lt;sub&gt;0.6&lt;/sub&gt;O&lt;sub&gt;8+δ&lt;/sub&gt; Compound
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In this article four samples of HgBa2Ca2Cu2.4Ag0.6O8+δ were prepared and irradiated with different doses of gamma radiation 6, 8 and 10 Mrad. The effects of gamma irradiation on structure of HgBa2Ca2Cu2.4Ag0.6O8+δ samples were characterized using X-ray diffraction. It was concluded that there effect on structure by gamma irradiation. Scherrer, crystallization, and Williamson equations were applied based on the X-ray diffraction diagram and for all gamma doses, to calculate crystal size, strain, and degree of crystallinity. I

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Publication Date
Thu Jan 01 2026
Journal Name
Chalcogenide Letters
Structural and Optical Properties of Cu&lt;sub&gt;2&lt;/sub&gt;ZnSn(S&lt;sub&gt;1−x&lt;/sub&gt;Se&lt;sub&gt;x&lt;/sub&gt;)&lt;sub&gt;4&lt;/sub&gt; Nanostructures Thin Film for Photovoltaic Applications
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Copper zinc tin sulfide selenide, Cu2 ZnSn(S1−x Se x)4 , absorbers are promising earth-abundant and environmentally benign materials for low-cost photovoltaic applications. This study investigates the structural and optical properties of Cu 2 ZnSn(S1−x Se x)4 nanostructured thin films prepared by pulsed laser deposition using melt-quenched targets with selenium compositions x = 0.0–1.0. X-ray diffraction revealed that films with low selenium content remained amorphous, whereas higher selenium incorporation promoted the formation of polycrystalline kesterite–stannite phases with preferred orientations along (112), (200), (220), and (312). The crystallite size increased from 12.3 to 17.9 nm as selenium reached x = 1.0, indicating enha

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Publication Date
Mon Nov 01 2021
Journal Name
Journal Of Physics: Conference Series
Neural Network Model for Synthesis of Thermally Sprayed (AI/AI<sub>2</sub>O<sub>3</sub>) Composite Protective Coatings
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Abstract<p>Al<sub>2</sub>O<sub>3</sub> and Al<sub>2</sub>O<sub>3</sub>–Al composite coatings were deposited on steel specimens using Oxy-acetylene gas thermal spray gun. Alumina was mixed with Aluminum in six groups of concentrations (0, 5, 10,12,15 and 20% ) Al2O3, Specimens were tested for corrosion using Potentiodynamic polarization technique. Further tests were conducted for the effect of temperature on polarization curve and the hardness tests for the coated specimens. At first, Modelling was carried out using MINITAB-19, least square method, as a 2nd degree nonlinear model, bad results were achieved because of the high nonlinearity. Better result w</p> ... Show More
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