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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
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 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
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
Mon Sep 20 2021
Journal Name
Key Engineering Materials
Effect of Partial Substitution of Sr by Ba on the Structural Properties of Tl&lt;sub&gt;0.8&lt;/sub&gt;Ni&lt;sub&gt;0.2&lt;/sub&gt;Sr&lt;sub&gt;2-x&lt;/sub&gt;Br&lt;sub&gt;x&lt;/sub&gt;Ca&lt;sub&gt;2&lt;/sub&gt;Cu&lt;sub&gt;3&lt;/sub&gt;O&lt;sub&gt;9-δ&lt;/sub&gt; System
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In this manuscript, the effect of substituting strontium with barium on the structural properties of Tl0.8Ni0.2Sr2-xBrxCa2Cu3O9-δcompound with x= 0, 0.2, 0.4, have been studied. Samples were prepared using solid state reaction technique, suitable oxides alternatives of Pb2O3, CaO, BaO and CuO with 99.99% purity as raw materials and then mixed. They were prepared in the form of discs with a diameter of 1.5 cm and a thickness of (0.2-0.3) cm under pressures 7 tons / cm2, and the samples were sintered at a constant temperature o

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Publication Date
Thu Apr 06 2023
Journal Name
Materials Science Forum
Study of the Effect of Ce &lt;sup&gt;3+&lt;/sup&gt; on the Gas Sensitivity and Magnetic Properties of Cu&lt;sub&gt;x&lt;/sub&gt;Ce&lt;sub&gt;0.3-X&lt;/sub&gt;Ni&lt;sub&gt;0.7&lt;/sub&gt;Fe&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt; Ferrite Nanoparticles
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This study includes the preparation of the ferrite nanoparticles CuxCe0.3-XNi0.7Fe2O4 (where: x = 0, 0.05, 0.1, 0.15, 0.2, 0.25, 0.3) using the sol-gel (auto combustion) method, and citric acid was used as a fuel for combustion. The results of the tests conducted by X-ray diffraction (XRD), emitting-field scanning electron microscopy (FE-SEM), energy-dispersive X-ray analyzer (EDX), and Vibration Sample Magnetic Device (VSM) showed that the compound has a face-centered cubic structure, and the lattice constant is increased with increasing Cu ion. On the other hand, the compound has apparent porosity and spherical particles, and t

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Publication Date
Fri Sep 01 2006
Journal Name
Journal Of Thermoplastic Composite Materials
The Thermoelectrical Behavior of PEO Films Doped with MnCl<sub>2</sub> Salt
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The poly(ethylene oxide) polymer (PEO) is doped with fine powder of MnCl2 salt and thin films of thickness (50–150 mm) with salt content (0, 5, 10, 15, and 20 wt%) are obtained. The AC electrical conductivity and dielectric constants are studied as a function of temperature through an impedance technique. It is found that AC conductivity increases and the calculated activation energy decreases with increasing temperature due to enhancement of the ionic conduction in the film bulk. The dielectric constants of the doped membranes increase with temperature. It is found that the peak value of the tanloss is shifted to a higher frequency at higher temperatures. The dielectric behavior is explained on the basis of

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Publication Date
Tue Oct 01 2024
Journal Name
Journal Of Physics: Conference Series
An investigation into the implications of partial substitution of selenium with lead on the thermal properties for S<sub>60</sub>Se<sub>40-X</sub>Pb<sub>X</sub> Chalcogenide Compound
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Abstract<p>This study includes the manufacture of four ternary alloys represented S<sub>60</sub>Se<sub>40-X</sub>Pb<sub>X</sub> with weight ratios x = 0, 10, 20, and 30 by the melting point method. The components of each alloy were mixed separately, then placed in quartz ampoules and vacuumed out with a vacuum of roger that 10<sup>−4</sup> Torr. The ampule was heated in two stages to avoid sudden dissipation and precipitation of selenium on the inner mass of the quartz tube. The ampoule was gradually heated and kept at 450°C for approximately 4 hours followed by 950°C for 10 hours.at a rate of 10 degrees Celsius, the temperature of the electric furnace</p> ... Show More
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Publication Date
Tue Jan 01 2019
Journal Name
Advances In Materials Physics And Chemistry
The Role of Cooling Condition on the Superconducting Properties of Tl&amp;lt;sub&amp;gt;2-x&amp;lt;/sub&amp;gt;Hg&amp;lt;sub&amp;gt;x&amp;lt;/sub&amp;gt;Sr&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;Ca&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt;Cu&amp;lt;sub&amp;gt;3&amp;lt;/sub&amp;gt;O&amp;lt;sub&amp;gt;10+δ&amp;lt;/sub&amp;gt; System
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