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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 Jul 18 2023
Journal Name
Research On Chemical Intermediates
Effectual and rapid synthesis of bis(pyrazolyl)methanes and pyrazolopyranopyrimidines catalyzed by nano-[TSPSED][Cl]2 and investigating their biological activity
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This investigation reports application of a mesoporous nanomaterial based on dicationic ionic liquid bonded to amorphous silica, namely nano-N,N,N′,N′-tetramethyl-N-(silican-propyl)-N′-sulfo-ethane-1,2-diaminium chloride (nano-[TSPSED][Cl]2), as an extremely effectual and recoverable catalyst for the generation of bis(pyrazolyl)methanes and pyrazolopyranopyrimidines in solvent-free conditions. In both synthetic protocols, the performance of this catalyst was very useful and general and presented attractive features including short reaction times with high yields, reasonable turnover frequency and turnover number values, easy workup, high performance under mild conditions, recoverability and reusability in 5 consecutive runs without lo

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Publication Date
Thu Sep 01 2022
Journal Name
Iraqi Journal Of Physics
Calculation of the Magnetic Dipole and Electric Quadrupole Moments of some Sodium Isotopes using Shell Model with Skyrme Interaction
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         In the present work, the magnetic dipole and electric quadrupole moments for some sodium isotopes have been calculated using the shell model, considering the effect of the two-body effective interactions and the single-particle potentials. These isotopes are; 21Na (3/2+), 23Na (3/2+), 25Na (5/2+), 26Na (3+), 27Na (5/2+), 28Na (1+) and, 29Na (3/2+). The one-body transition density matrix elements (OBDM) have been calculated using the (USDA, USDB, HBUMSD and W) two-body effective interactions carried out in the sd-shell model space. The sd shell model space consists of the active 2s1/2, 1d5/2,

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and biological studies for some heterocyclic compounds derived from 2-Morpholino-1,8- naphthyridine-4-carboxylic acid
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New heterocyclic compounds derived from 2-Morpholino-1,8-naphthyridine-4-carboxylic acid such as oxadiazolo, thiadiazolo – thione and triazolo-thione have been prepared and characterized on the basis of IR and 1H NMR spectra data. The hydrizide compound was utilized as a starting material for preparing of these compounds. The second part of this study involves the biological studies of some of these naphthyridine derivatives by using three different kinds of bacteria namely: Staphylococcus aureus, Pseudomonas aeruglnosa and Escherichia coli. The data indicated that some of these compounds have a good activity against the tested bacteria in comparison to antibiotics.

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Publication Date
Mon Nov 10 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of salivary levels of Proteinaceous biomarkers Matrix Metalloproteinase (MMP-8) and C-Reactive Protein (CRP) in type 2 diabetic patients with periodontitis
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Background: Diabetes mellitus is a chronic metabolic disorder of the carbohydrate, protein and fat metabolism, resulting in increased blood glucose levels. Various complications of diabetes have been described with periodontitis being added as the sixth complication of diabetes mellitus. Matrix metalloproteinase-8 (MMP-8) has been identified as major tissue-destructive enzyme in periodontal disease. MMP-8 is released from neutrophils in a latent, inactive pro form and becomes activated during periodontal inflammation by independent and/or combined actions of host-derived inflammatory mediators .C-reactive protein is a systemic marker released during the acute phase of an inflammatory response. Subjects, materials and methods: Total samples

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Publication Date
Thu Mar 01 2018
Journal Name
International Journal Of Science And Nature
EXPERIMENTAL AND THEORETICAL STUDY OF 3-BENZYL -2- MERCAPTOQUINOIZOLINE-4(3H)-ONE (BMQ) AS AN INHIBITOR OF CARBON STEEL CORROSION IN ACIDIC MEDIA
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The inhibition of 3-Benzyl -2-mercaptoquinoizoline -4 (3H)-one (BMQ) on the corrosion of carbon steel in 0.5 M HCl studied by potentionstat polarization methods at 303–333 K. Results obtained show that BMQ act as inhibitor for carbon steel in HCl solution. The inhibition efficiency increase with increase in BMQ concentration. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics calculated and discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory were used to calculate some electronic properties of the molecule to verify any correlation between the inhibitive effect and molecular structure of BMQ. The quantum calculations were proceeded to get data around correlati

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Publication Date
Wed Sep 20 2023
Journal Name
Chalcogenide Letters
Calculation of the localized and extended energy states density for Ge60Se40-xTex alloy prepared by melting point method
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The DC electrical conductivity properties of Ge60Se40-xTex alloy with x = 0, 5, 10, 15 and 20). The samples were formed in the form of discs with the thickness of 0.25–0.30 cm and the diameter of 1.5 cm. Samples were pressed under a pressure of 6 tons per cm2 , using a ton hydraulic press. They were prepared after being pressed using a ton hydraulic press using a hydraulic press. Melting point technology use to preper the samples. Continuous electrical conductivity properties were recorded from room temperature to 475 K. Experimental data indicates that glass containing 15% Te has the highest electrical conductivity allowing maximum current through the sample compared to Lu with other samples. Therefore, it is found that the DC co

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Publication Date
Sun Mar 01 2015
Journal Name
Baghdad Science Journal
S-maximal Submodules
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Throughout this paper R represents a commutative ring with identity and all R-modules M are unitary left R-modules. In this work we introduce the notion of S-maximal submodules as a generalization of the class of maximal submodules, where a proper submodule N of an R-module M is called S-maximal, if whenever W is a semi essential submodule of M with N ? W ? M, implies that W = M. Various properties of an S-maximal submodule are considered, and we investigate some relationships between S-maximal submodules and some others related concepts such as almost maximal submodules and semimaximal submodules. Also, we study the behavior of S-maximal submodules in the class of multiplication modules. Farther more we give S-Jacobson radical of ri

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Publication Date
Sun Mar 01 2015
Journal Name
Baghdad Science Journal
S-maximal Submodules
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Throughout this paper R represents a commutative ring with identity and all R-modules M are unitary left R-modules. In this work we introduce the notion of S-maximal submodules as a generalization of the class of maximal submodules, where a proper submodule N of an R-module M is called S-maximal, if whenever W is a semi essential submodule of M with N ⊊ W ⊆ M, implies that W = M. Various properties of an S-maximal submodule are considered, and we investigate some relationships between S-maximal submodules and some others related concepts such as almost maximal submodules and semimaximal submodules. Also, we study the behavior of S-maximal submodules in the class of multiplication modules. Farther more we give S-Jacobson radical of rings

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Publication Date
Mon Oct 01 2018
Journal Name
Journal Of Research In Applied Linguistics
Flouting of Cooperative Principle in Jane Austen&#39;s Pride and Prejudice
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DBN Rashid, Astra Salvensis, 2018 - Cited by 1

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Publication Date
Mon Mar 30 2015
Journal Name
Nasaq Academic Scientific Journal
Violation of Quantity Maxim in Jane Austen&#39;s Pride and Prejudice
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BN Rashid, Nasaq, 2015

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