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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 Nov 23 2022
Journal Name
Dental Hypotheses
Remineralization of Dentine Caries Using Moringa Oleifera Based Nano-Silver Fluoride: A Single-Blinded, Randomized, Active-Controlled Clinical Trial
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Publication Date
Tue Oct 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Achieving Educational Service Quality by applying international standard (ISO21001:2018) case study / university of technology – electromechanical engineering department – energy branch
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The research examines the mechanism of application of )ISO 21001: 2018( in the Energy Branch- Electromechanical Engineering at the University of Technology to achieve the quality of the educational service to prepare the branch to obtain the certificate of conformity with the requirements of) ISO 21001: 2018(, the necessary data were collected Depending on the (CHEKLIST) of (ISO 21001: 2018), field interviews and records of the concerned department, The researchers reached a number of results, the most prominent of which was the adoption of high quality leadership leaders and their willingness to implement the standard requirements, The university has a basic structure that qualifies it to implement the international standard, as

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Publication Date
Wed Jan 13 2021
Journal Name
Egyptian Journal Of Chemistry
Development of a nanostructured double-layer coated tablet based on polyethylene glycol/gelatin as a platform for hydrophobic molecules delivery
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The aim of the current study was to develop a nanostructured double-layer for hydrophobic molecules delivery system. The developed double-layer consisted of polyethylene glycol-based polymeric (PEG) followed by gelatin sub coating of the core hydrophobic molecules containing sodium citrate. The polymeric composition ratio of PEG and the amount of the sub coating gelatin were optimized using the two-level fractional method. The nanoparticles were characterized using AFM and FT-IR techniques. The size of these nano capsules was in the range of 39-76 nm depending on drug loading concentration. The drug was effectively loaded into PEG-Gelatin nanoparticles (≈47%). The hydrophobic molecules-release characteristics in terms of controlled-releas

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Publication Date
Mon Oct 01 2018
Journal Name
International Journal Of Biosciences
Detection of Escherichia coli O157 H7 isolated from infected dogs with urinary tract infections using real time - polymerase chain reaction
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Publication Date
Wed Dec 13 2017
Journal Name
Al-khwarizmi Engineering Journal
Using Activated Carbon developed from Iraqi Date Palm Seeds as Permeable Reactive Barrier for Remediation of Groundwater Contaminated with Copper
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The possibility of using activated carbon developed from date palm seeds wastes as a permeable reactive barrier (PRB) to remove copper from polluted shallow groundwater was investigated. The activated carbon has been developed from date palm seeds by dehydrating methods using concentrated sulfuric acid. Batch tests were performed to characterize the equilibrium sorption properties of new activated carbon in copper-containing aqueous solutions, while the sandy soil (aquifer) was assumed to be inert. Under the studied conditions, the Langmuir isotherm model gives a better fit for the sorption data of copper by activated carbon than other models. At a pilot scale, One-dimensional column experiments were performed, and an integrated model ba

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Publication Date
Sun Jan 01 2023
Journal Name
Desalination And Water Treatment
Optimization of chemical oxygen demand removal from petroleum refinery wastewater by electrocoagulation using tubular electrochemical reactor with a novel design
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Publication Date
Sun Jun 15 2025
Journal Name
Journal Of Baghdad College Of Dentistry
An Evaluation of Gutta-Percha Penetration Depth into Simulated Lateral Canals by Using Three Different Obturation Techniques (A Comparative Study)
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Background:sThe aims of this study were to evaluate and compare the ability of three different techniques to obdurate simulated lateral canals, evaluate the effect of the main canal curvature on obturation of lateral canals and compare the gutta-percha penetration between coronal and apical lateral canals. Materials and methods: Resin blocks with 30 straight and 30 curved were used in this study. Each canal has two parallel lateral canals. The main canal has 0.3 mm apical diameter and 0.04 taper. The canals were divided into six groups according to canal curvature and obturation techniques used (n=10): Groups C1 and C2: straight and curved canals obturated with continuous wave technique using E&Q masterTM system. Groups O1 and O2: straight

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Publication Date
Fri May 19 2017
Journal Name
International Journal Of Environment, Agriculture And Biotechnology 2 (4 …‏
Effect of Knives Type on Some Operational Characteristics fora Locally Assembly Motorized Vibration Cutter Used for Date Palm Fronds Pruning‏
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Publication Date
Mon Jan 01 2024
Journal Name
Pakistan Journal Of Life And Social Sciences (pjlss)
Effect of Aromatherapy on Pain Intensity for Patients Undergoing Arterial Sheath Removal after Percutaneous Coronary Intervention: A Randomized Controlled Trial
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Publication Date
Mon Aug 28 2023
Journal Name
Journal Of Planner And Development
Estimation of urban land price within holly cities by using integrated GIS-regression models: case study Al-Kufa city- Iraq
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        Urban land price is the primary indicator of land development in urban areas. Land prices in holly cities have rapidly increased due to tourism and religious activities. Public agencies are usually facing challenges in managing land prices in religious areas. Therefore, they require developed models or tools to understand land prices within religious cities. Predicting land prices can efficiently retain future management and develop urban lands within religious cities. This study proposed a new methodology to predict urban land prices within holy cities. The methodology is based on two models, Linear Regression (LR) and Support Vector Regression (SVR), and nine variables (land price, land area,

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