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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 Jul 01 2026
Journal Name
Next Materials
Eco-friendly fabrication of plasma-activated jute-cotton blended fabric coated with green-synthesized AgNPs for antimicrobial applications
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Publication Date
Wed Dec 13 2017
Journal Name
Al-khwarizmi Engineering Journal
Design of a Kinematic Neural Controller for Mobile Robots based on Enhanced Hybrid Firefly-Artificial Bee Colony Algorithm
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The paper present design of a control structure that enables integration of a Kinematic neural controller for trajectory tracking of a nonholonomic differential two wheeled mobile robot, then  proposes a Kinematic neural controller to direct a National Instrument mobile robot (NI Mobile Robot). The controller is to make the actual velocity of the wheeled mobile robot close the required velocity by guarantees that the trajectory tracking mean squire error converges at minimum tracking error. The proposed tracking control system consists of two layers; The first layer is a multi-layer perceptron neural network system that controls the mobile robot to track the required path , The second layer is an optimization layer ,which is impleme

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Publication Date
Tue Jan 01 2019
Journal Name
Chemical Industry And Chemical Engineering Quarterly
Optimization of dye adsorption process for Albizia lebbeck pods as a biomass using central composite rotatable design model
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Albizia lebbeck biomass was used as an adsorbent material in the present study to remove methyl red dye from an aqueous solution. A central composite rotatable design model was used to predict the dye removal efficiency. The optimization was accomplished under a temperature and mixing control system (37?C) with different particle size of 300 and 600 ?m. Highest adsorption efficiencies were obtained at lower dye concentrations and lower weight of adsorbent. The adsorption time, more than 48 h, was found to have a negative effect on the removal efficiency due to secondary metabolites compounds. However, the adsorption time was found to have a positive effect at high dye concentrations and high adsorbent weight. The colour removal effi

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Publication Date
Tue Aug 01 2023
Journal Name
Journal Of Photochemistry And Photobiology A: Chemistry
Silver oxide-zeolite for removal of an emerging contaminant by simultaneous adsorption-photocatalytic degradation under simulated sunlight irradiation
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Publication Date
Mon Oct 01 2018
Journal Name
Journal Of Terramechanics
Interaction of a rigid beam resting on a strong granular layer overlying weak granular soil: Multi-methodological investigations
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In the geotechnical and terramechanical engineering applications, precise understandings are yet to be established on the off-road structures interacting with complex soil profiles. Several theoretical and experimental approaches have been used to measure the ultimate bearing capacity of the layered soil, but with a significant level of differences depending on the failure mechanisms assumed. Furthermore, local displacement fields in layered soils are not yet studied well. Here, the bearing capacity of a dense sand layer overlying loose sand beneath a rigid beam is studied under the plain-strain condition. The study employs using digital particle image velocimetry (DPIV) and finite element method (FEM) simulations. In the FEM, an experiment

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Publication Date
Thu Dec 01 2022
Journal Name
Chemical Data Collections
Removal of an anionic Eosin dye from aqueous solution using modified activated carbon prepared from date palm fronds
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Publication Date
Thu Jun 01 2023
Journal Name
Iaes International Journal Of Artificial Intelligence (ij-ai)
Evaluation of massive multiple-input multiple-output communication performance under a proposed improved minimum mean squared error precoding
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<span lang="EN-US">The fundamental of a downlink massive multiple-input multiple-output (MIMO) energy- issue efficiency strategy is known as minimum mean squared error (MMSE) implementation degrades the performance of a downlink massive MIMO energy-efficiency scheme, so some improvements are adding for this precoding scheme to improve its workthat is called our proposal solution as a proposed improved MMSE precoder (PIMP). The energy efficiency (EE) study has also taken into mind drastically lowering radiated power while maintaining high throughput and minimizing interference issues. We further find the tradeoff between spectral efficiency (SE) and EE although they coincide at the beginning but later their interests become con

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Publication Date
Wed Jan 01 2020
Journal Name
Journal Of Clinical And Experimental Dentistry
Resistance of bonded premolars to four artificial ageing models post enamel conditioning with a novel calcium-phosphate paste
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Background: This in vitro study compares a novel calcium-phosphate etchant paste to conventional 37% phosphoric acid gel for bonding metal and ceramic brackets by evaluating the shear bond strength, remnant adhesive and enamel damage following water storage, acid challenge and fatigue loading. Material and Methods: Metal and ceramic brackets were bonded to 240 extracted human premolars using two enamel conditioning protocols: conventional 37% phosphoric acid (PA) gel (control), and an acidic calcium-phosphate (CaP) paste. The CaP paste was prepared from β-tricalcium phosphate and monocalcium phosphate monohydrate powders mixed with 37% phosphoric acid solution, and the resulting phase was confirmed using FTIR. The bonded premolars were exp

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Publication Date
Wed Aug 31 2022
Journal Name
International Review On Modelling And Simulations (iremos)
Inexpensive DC to AC Inverter Device for Artificial Saline Soils Resistivity Analysis
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In aired and semiarid areas like Iraq, saline soil may be considered one of the major concerns. In addition to environmental effects, they may produce significant geotechnical hazards that could interrupt the structure stability depending on the salt type and its concentration. So, it is crucial to identify the degree of the soil salinity with a proper tool for getting a qualified assessment and consequently offering a suitable treatment. In this paper, the electrical resistivity technique has been employed to detect the degree of soil salinity by considering a new electronic system. The system used a single-phase Direct Current (DC) to Alternating Current (AC) inverter accompanied by a transformer. Natural soils became artificially saline

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Publication Date
Mon May 31 2021
Journal Name
Journal Of Research In Medical And Dental Science
A Stereomicroscopic Evaluation of Four Endodontic Sealers Penetration into Artificial Lateral Canals Using Gutta-Percha Single Cone Obturation Technique
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A Stereomicroscopic Evaluation of Four Endodontic Sealers Penetration into Artificial Lateral Canals Using Gutta-Percha Single Cone Obturation Technique, Omar Jihad Banawi*, Raghad

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