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.
In this paper, a new third kind Chebyshev wavelets operational matrix of derivative is presented, then the operational matrix of derivative is applied for solving optimal control problems using, third kind Chebyshev wavelets expansions. The proposed method consists of reducing the linear system of optimal control problem into a system of algebraic equations, by expanding the state variables, as a series in terms of third kind Chebyshev wavelets with unknown coefficients. Example to illustrate the effectiveness of the method has been presented.
The high carbon dioxide emission levels due to the increased consumption of fossil fuels has led to various environmental problems. Efficient strategies for the capture and storage of greenhouse gases, such as carbon dioxide are crucial in reducing their concentrations in the environment. Considering this, herein, three novel heteroatom-doped porous-organic polymers (POPs) containing phosphate units were synthesized in high yields from the coupling reactions of phosphate esters and 1,4-diaminobenzene (three mole equivalents) in boiling ethanol using a simple, efficient, and general procedure. The structures and physicochemical properties of the synthesized POPs were established using various techniques. Field emission scanning elect
... Show MoreObjectives: The present study aims at detecting the depression among nurses who provide care for infected patients with corona virus phenomenon and to find out relationships between the depression and their demographic characteristics of age, gender, marital status, type of family, education, and years of experience of nurses in heath institutions, infection by corona virus, and their participation in training courses.
Methodology: A descriptive study is established for a period from October 10th, 2020 to April 15th, 2021. The study is conducted on a purposive (non-probability) sample of (100) nurse who are providing care for patients with COVID-19 and they are selected from the isolation wards. The instrument of the study is develope
The fall angle of sun rays on the surface of a photovoltaic PV panel and its temperature is negatively affecting the panel electrical energy produced and efficiency. The fall angle problem was commonly solved by using a dual-axis solar tracker that continually maintains the panel orthogonally positioning to the sun rays all day long. This leads to maximum absorption for solar radiation necessary to produce maximum amount of energy and maintain high level of electrical efficiency. To solve the PV panel temperature problem, a Water-Flow Double Glazing WFDG technique has been introduced as a new cooling tool to reduce the panel temperature. In this paper, an integration design of the water glazing system with a dual-axis tracker has been ac
... Show MoreThe objective of the current research is to find an optimum design of hybrid laminated moderate thick composite plates with static constraint. The stacking sequence and ply angle is required for optimization to achieve minimum deflection for hybrid laminated composite plates consist of glass and carbon long fibers reinforcements that impeded in epoxy matrix with known plates dimension and loading. The analysis of plate is by adopting the first-order shear deformation theory and using Navier's solution with Genetic Algorithm to approach the current objective. A program written with MATLAB to find best stacking sequence and ply angles that give minimum deflection, and the results comparing with ANSYS.
Medicinal plants are a source for a wide variety of natural active compounds and are used for the treatment of diseases throughout the world. Conocarpus erectus L. widely planted all over Iraq and has different secondary metabolites, which has been used in treatment of anemia, cancer, fever and diarrhea. The present study aims to estimate the antibacterial activity of Conocarpus erectus leaves extracts on some microorganisms collected from patients with burn infection. The study began with the collection of Conocarpus erectus leaves in June 2018 from the trees in university of Baghdad. Maceration method was used to prepare aqueous extract, while Soxhelt apparatus was used to prepare methanolic extract. The results of phytochemical test show
... Show MoreThe aim of this paper is introducing the concept of (ɱ,ɳ) strong full stability B-Algebra-module related to an ideal. Some properties of (ɱ,ɳ)- strong full stability B-Algebra-module related to an ideal have been studied and another characterizations have been given. The relationship of (ɱ,ɳ) strong full stability B-Algebra-module related to an ideal that states, a B- -module Ӽ is (ɱ,ɳ)- strong full stability B-Algebra-module related to an ideal , if and only if for any two ɱ-element sub-sets and of Ӽɳ, if , for each j = 1, …, ɱ, i = 1,…, ɳ and implies Ạɳ( ) Ạɳ( have been proved..
The present paper addresses cultivation of Chlorella vulgaris microalgae using airlift photobioreactor that sparged with 5% CO2/air. The experimental data were compared with that obtained from bioreactor aerated with air and unsparged bioreactor. The results showed that the concentration of biomass is 0.36 g l-1 in sparged bioreactor with CO2/air, while, the concentration of biomass reached to 0.069 g l-1 in the unsparged bioreactor. They showed also that aerated bioreactor with CO2/air gives more biomass production even the bioreactor was aerated with air. This study proved that application of sparging system for cultivation of Chlorella vulgaris microalgae using either CO2/air mixture or air has a significant growth rate, since the biorea
... Show MoreIn this research, annealed nanostructured ZnO catalyst water putrefaction system was built using sun light and different wavelength lasers as stimulating light sources to enhance photocatalytic degradation activity of methylene blue (MB) dye as a model based on interfacial charges transfer. The structural, crystallite size, morphological, particle size, optical properties and degradation ability of annealed nanostructured ZnO were characterized by X-Ray Diffraction (XRD), Atomic Force Microscopy (AFM) and UV-VIS Spectrometer, respectively. XRD results demonstrated a pure crystalline hexagonal wurtzite with crystalline size equal to 23 nm. From AFM results, the average particle size was 79.25nm. All MB samples and MB with annealed nanostr
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