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.
charge transfer complex formed by interaction between the p- aminodiphenylamine (PADPA) as electron donor with iodine as electron acceptor in ethanol at 250C as evidenced by color change and absorption. The spectrum obtained from complex PADPA – Iodine shows absorptions bands at 586 nm. All the variables which affected on the stability of complex were studies such as temperature, pH, time and concentration of acceptor. The linearity of the method was observed within a concentration rang (10–165) mg.L-1 and with a correlation coefficient (0.9996), while the molar absorbitivity and sandell sensitivity were (4643.32) L.mol-1.cm-1 and (0.0943) μg.cm-2, respectively. The adsorption of complex PADPA–I2 was studied using adsorbent surfaces
... Show MoreBackground: Cardiovascular disease (CVD) is the number one cause of death worldwide. Objective: To determine of coronary care unit nurses' knowledge regarding patient rehabilitation after myocardial infarction. Methodology: A cross- sectional study was designed in the Cardiac Care Unit of Al-Diwaniyah Teaching Hospital and the Specialized Center for Cardiac Surgery and Catheterization for the period from (November 7, 2022) to (May 12, 2023). A non-probability (purposive) sample consisting of (75 nurses) working in the above-mentioned study site. To determination of coronary care unit Nurses' knowledge regarding patient rehabilitation after myocardial infarction, the researcher used a tool that consists of two parts: The first part:
... Show MoreNo. Due to their apparently extreme optical to X-ray properties, Narrow Line Seyfert 1s (NLSy1s) have been considered a special class of active galactic nuclei (AGN). Here, we summarize observational results from different groups to conclude that none of the characteristics that are typically used to define the NLSy1s as a distinct group – from the, nowadays called, Broad Line Seyfert 1s (BLSy1s) – is unique, nor ubiquitous of these particular sources, but shared by the whole Type 1 AGN. Historically, the NLSy1s have been distinguished from the BLSy1s by the narrow width of the broad Hb emission line. The upper limit on the full width at half maximum of this line is 2000kms−1 for NLSy1s, while in BLSy1s it can be of several thousands
... Show MorePolyacrylonitrile nanofiber (PANFS), a well-known polymers, has been extensively employed in the manufacturing of carbon nanofibers (CNFS), which have recently gained substantial attention due to their excellent features, such as spinnability, environmental friendliness, and commercial feasibility. Because of their high carbon yield and versatility in tailoring the final CNFS structure, In addition to the simple formation of ladder structures through nitrile polymerization to yield stable products, CNFS and PAN have been the focus of extensive research as potential production precursors. For instance, the development of biomedical and high-performance composites has now become achievable. PAN homopolymer or PAN-based precursor copolymer can
... Show More<p>Analyzing X-rays and computed tomography-scan (CT scan) images using a convolutional neural network (CNN) method is a very interesting subject, especially after coronavirus disease 2019 (COVID-19) pandemic. In this paper, a study is made on 423 patients’ CT scan images from Al-Kadhimiya (Madenat Al Emammain Al Kadhmain) hospital in Baghdad, Iraq, to diagnose if they have COVID or not using CNN. The total data being tested has 15000 CT-scan images chosen in a specific way to give a correct diagnosis. The activation function used in this research is the wavelet function, which differs from CNN activation functions. The convolutional wavelet neural network (CWNN) model proposed in this paper is compared with regular convol
... Show MoreThe aim of this research is to assess the validity of Detailed Micro-Modeling (DMM) as a numerical model for masonry analysis. To achieve this aim, a set of load-displacement curves obtained based on both numerical simulation and experimental results of clay masonry prisms loaded by a vertical load. The finite element method was implemented in DMM for analysis of the experimental clay masonry prism. The finite element software ABAQUS with implicit solver was used to model and analyze the clay masonry prism subjected to a vertical load. The load-displacement relationship of numerical model was found in good agreement with those drawn from experimental results. Evidence shows that load-displacement curvefound from the finite element m
... Show MoreThe main objective of this paper is to study the behavior of Non-Prismatic Reinforced Concrete (NPRC) beams with and without rectangular openings either when exposed to fire or not. The experimental program involves casting and testing 9 NPRC beams divided into 3 main groups. These groups were categorized according to heating temperature (ambient temperature, 400°C, and 700°C), with each group containing 3 NPRC beams (solid beams and beams with 6 and 8 trapezoidal openings). For beams with similar geometry, increasing the burning temperature results in their deterioration as reflected in their increasing mid-span deflection throughout the fire exposure period and their residual deflection after cooling. Meanwhile, the existing ope
... Show MoreSphingolipids (SLs) are major structural constituents of eukaryotes, including the kinetoplastid parasite Leishmania. SLs are important for cellular trafficking and signaling and participate in different cell functions, such as, differentiation and cell death (apoptosis). In this study we have investigated the viability of Leishmania major wild type (W.T) and L. major knockout LmLCB2, one of two subunits of serine palmitoyl transferase (SPT) after treatment with myriocin (potent inhibitor of SPT) in order to detect the survival and proliferation of the parasites in vitro. This is to focus on the de novo sphingolipids biosynthesis pathway in both Leishmania wild type which can synthesize SPT and knockout Leishmania which genetically ablated
... Show MoreThe process of discharging the quantities of dyes resulting from industrial processes with wastewater leads to the occurrence of a serious environmental problem that threatens the environmental health security of humans. Therefore, a number of studies have been addressed that include presenting many physical and chemical treatment methods to get rid or reduce the proportion of pigments such as biological decomposition, ion exchange, and sedimentation. Chemotherapy, reverse osmosis, coagulation, Toxic sludge generation, flocculation. In addition to the above, this review deals with a number of studies that present activated carbon of plant origin, methods of obtaining it, types and advantages of it being cheap and environmentally friendly. A
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