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 use of Near-Surface Mounted (NSM) Carbon-Fiber-Reinforced Polymer (CFRP) strips is an efficient technology for increasing flexural and shear strength or for repairing damaged Reinforced Concrete (RC) members. This strengthening method is a promising technology. However, the thin layer of concrete covering the NSM-CFRP strips is not adequate to resist heat effect when directly exposed to a fire or at a high temperature. There is clear evidence that the strength and stiffness of CFRPs severely deteriorate at high temperatures. Therefore, in terms of fire resistance, the NSM technique has a significant defect. Thus, it is very important to develop a set of efficient fire protection systems to overcome these disadvantages. This pape
... Show MoreMedicinal 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 disposal of textile effluents to the surface water bodies represents the critical issue especially these effluents can have negative impacts on such bodies due to the presence of dyes in their composition. Biological remediation methods like constructed wetlands are more cost-effective and environmental friendly technique in comparison with traditional methods. The ability of vertical subsurface flow constructed wetlands units for treating of simulated wastewater polluted with Congo red dye has been studied in this work. The units were packed with waterworks sludge bed that either be unplanted or planted with Phragmites australis and Typha domingensis. The efficacy of present units was evaluated by monitoring of DO, Temperature, COD
... Show MoreIn this work, the detection of zinc (Zn) ions that cause water pollution is studied using the CSNPs- Linker-alkaloids compound that was prepared by linking extracted alkaloids from Iraqi Catharanthus roseus plant with Chitosan nanoparticles (CSNPs) using maleic anhydride. This compound is characterized by an X-ray diffractometer (XRD) which shows that it has an orthorhombic structure with crystallite size in the nano dimension. Zeta Potential results show that the CSNPs-Linker-alkaloids carried a positive charge of 54.4 mV, which means it possesses high stability. The Fourier transform infrared spectroscopy (FTIR) shows a new distinct band at 1708.93 cm-1 due to C=O esterification. Scanning electron microscope (SEM) image
... Show MoreThe dynamic development of computer and software technology in recent years was accompanied by the expansion and widespread implementation of artificial intelligence (AI) based methods in many aspects of human life. A prominent field where rapid progress was observed are high‐throughput methods in biology that generate big amounts of data that need to be processed and analyzed. Therefore, AI methods are more and more applied in the biomedical field, among others for RNA‐protein binding sites prediction, DNA sequence function prediction, protein‐protein interaction prediction, or biomedical image classification. Stem cells are widely used in biomedical research, e.g., leukemia or other disease studies. Our proposed approach of
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