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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
Sat Oct 01 2022
Journal Name
Journal Of Ovonic Research
Study structure and optical properties of Ag2Se, Ag2Se0. 8Te0. 2 and Ag2Se0. 8S0. 2 thin films
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Silver sulfide and the thin films Ag2Se0.8Te0.2 and Ag2Se0.8S0.2 created by the thermal evaporation process on glass with a thickness of 350 nm were examined for their structural and optical properties. These films were made at a temperature of 300 K. According to the X-ray diffraction investigation, the films are polycrystalline and have an initial orthorhombic phase. Using X-ray diffraction research, the crystallization orientations of Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2 (23.304, 49.91) were discovered (XRD). As (Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2) absorption coefficient fell from (470-774) nm, the optical band gap increased (2.15 & 2 & 2.25eV). For instance, the characteristics of thin films made of Ag2Se0.8Te0.2 and Ag2Se0.8S0.2

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
A Theoretical Investigation of Chemical Bonding of a Heterometallic Trinuclear Cluster Containing Iridium and Ruthenium: [(Cp*Ir) (CpRu)2 (μ3-H) (μ-H)3] by QTAIM Approach
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  Numerous integral and local electron density’s topological parameters of significant metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp* Ir) (Cp Ru)2 (μ3-H) (μ-H)3]1 (Cp = η5 -C5Me5), (Cp* = η5 -C5Me4Et) were calculated and interpreted by using the quantum theory of atoms in molecules (QTAIM). The properties of bond critical points such as the delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density ∇2ρ(r), the local energy density

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Publication Date
Wed Nov 02 2016
Journal Name
Australian Journal Of Basic And Applied Sciences
Full synchronization of 2$\times$ 2 optocouplers network using LEDs
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The synchronization of a complex network with optoelectronic feedback has been introduced theoretically, with use of 2×2 oscillators network; each oscillator considered is an optocoupler (LED coupled with photo-detector). Fixing the bias current (δ) and increasing the feedback strength (Ԑ) of each oscillator, the dynamical sequence like chaotic and periodic mixed mode oscillations has been observed. Synchronization of unidirectionally coupled of light emitting diodes network has been featured when coupling strength equal to 1.7×10-4. The transition between non-synchronization and synchronization states by means of the spatio-temporal distribution has been investigated.

Publication Date
Thu Dec 01 2016
Journal Name
Karbala Journal Of Medicine
Assessment Of Her-2/Neu Gene Amplification Status by Chromogenic in Situ Hybridization in Breast Cancer Patients with Equivocal 2+ Her-2/Neu Immunostaining and Its Relation to The Clinic Pathological Parameters
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background: human epidermal growth factor receptor-2 (her2/neu) is related to growth factor receptors with alkaline kinase activity and it is regarded as important prognostic and therapeutic factor that can depended on in breast cancer therapy. HER2/neu expression by immunohistochemistry (IHC) is submitted to a great in terob server inconsistency. Subsequently additional confirmatory tests for assessment of gene alterations and amplification status are needed for patients with early or metastatic breast cancer. In situ hybridization techniques and specifically Chromogenic in situ hybridization (CISH) was arise as a practical, cost-effective, and alternative to fluorescent in situ hybridization in testing for gene alterationAims of the study

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Publication Date
Mon Jun 12 2006
Journal Name
Iraqi Journal Of Laser
Laser-Induced Low-Resistance Ohmic Contacts on n-Si
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In the present work, the feasibility of formation near-ideal ohmic behavior of In/n-Si contact efficiently by 300 s duration Nd:YAG pulsed laser processing has been recognized. Several laser pulses energy densities have been used, and the optimal energy density that gives best results is obtained. Topography of the irradiated region was extensively discussed and supported with micrographic illustrations to determine the surface condition that can play the important role in the ohmic contact quality. I-V characteristics in the forward and reverse bias and barrier height measurements have been studied for different irradiated samples to determine the laser energy density that gives best ohmic behavior. Comparing the current results with

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Publication Date
Sun Dec 06 2015
Journal Name
Baghdad Science Journal
Evaluating molecular study of the association of Glutathione S – Transferase GST (T1 , M1) genetic polymorphism in Iraqi Arab Femals with Type 2 Diabetes Mellitus and Coronary Artery Disease
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Coronary artery disease (CAD) is a major health concern and leading of death in individuals with type 2 diabetes mellitus (T2DM). Glutathione S – Transferase(GST) are known for their broad range of detoxification and in the metabolism of xenobiotics . The role of functional variants of these genes in the development of various disorder is proven. We investigated the possible role of these variants in the development of CAD in T2DM patients. In this case – control study a total of 60 patients (T2DM = 30 ; T2DM – CAD = 30) and 30 controls were included. Serum lipid profiles were measured and DNA was extracted from the blood samples. Multiplex PCR for GSTT1/M1 (present / null) polymorphism, were performed for genotyping of study pa

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Publication Date
Fri Oct 16 2020
Journal Name
Int J Energy Res
Structural, electronic and optoelectronic properties of AB5C8 (A = Cu/Ag; B = In and C = S, Se and Te) compounds
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Ternary semiconductors AB5C8 (A = Cu/Ag, B = In and C = S, Se or Te) have been investigated. The CuIn5S8 and AgIn5S8 have been synthesize in cubic spinel structure with space group (Fd3m), whereas CuIn5Se8, AgIn5Se8, CuIn5Te8 and AgIn5Te8 have tetragonal structures with space group P-42m. The relaxed crystal geometry, electrical properties such as electronic band structure and optoelectronic properties are predicted by using full potential method in this work. For the determination of relaxed crystal geometry, the gradient approximation (PBE-GGA) is used. All the studied compounds are semiconductors based on their band structures in agreement with the experimental results, and their bulk moduli are in the range 35 to 69 GPa. Wide absorption

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Publication Date
Fri May 01 2015
Journal Name
Ieee Transactions On Microwave Theory And Techniques
On the Design of Gyroelectric Resonators and Circulators Using a Magnetically Biased 2-D Electron Gas (2-DEG)
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Publication Date
Wed Jan 01 2025
Journal Name
Veterinary World
Comparison of the sequences of the viral capsid protein 1 and viral capsid protein 2 encoded genes in symptomatic and asymptomatic cases of canine parvovirus 2 in dogs
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Background and Aim: Canine parvovirus 2 (CPV-2) is a highly contagious virus that infects wild and domestic canines. Despite the use of a routine vaccination protocol, it is endemic in Iraq. The genetic drift of CPV-2 is a major issue worldwide because it abrogates virus control. In Iraq, there is a knowledge gap regarding the genetic sequences of asymptomatic and symptomatic CPV-2 cases. Therefore, this study aimed to perform a genetic analysis of viral capsid protein 1 (VP1) and viral capsid protein 2 (VP2), two major capsid-encoding genes, to demonstrate the possible role of certain mutations in triggering infection. Materials and Methods: Symptomatic and asymptomatic cases (n = 100/each) were tested by a polymerase chain reacti

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Publication Date
Mon Mar 11 2019
Journal Name
Baghdad Science Journal
Experimental and Quantum Chemical Studies on the Corrosion Inhibition of Mild Steel By 2-((Thiophen-2-Ylmethylene) Amino)Benzenethio in 1M HCl
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The impact of a Schiff base namely 2-((thiophen-2-ylmethylene)amino)benzenethiol  to corrode mild steel in 1 M HCl  resolved was evaluated using different weight loss technique and scanning electron microscopy (SEM).different weight measurements to expand that the 2-((thiophen-2-ylmethylene) amino) benzenethiol  inhibits  the corrosion of mild steel through adsorbing  of  top for mild steel and block the active locality. The inhibitive impacts of 2-((thiophen-2-ylmethylene)amino)benzenethiol  increase with increasing concentration and decrease with increasing temperature. SEM to checking revealed that the alloy surface was quite unaffected and formed protective film on its surface. The investigated

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