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.
The presence of dyes in wastewater has become a major issue all over the world. The discharge of dyes in the environment is concerned for both toxicological and esthetical reasons. In this study, the removal of dyes from aqueous solution by electrocoagulation using aluminum electrodes as cathode and anode were investigated with the electrocoagulation cell of 1litter. The study included: the impact of various operating parameters on the dyes removal efficiency like pH, NaCl concentration, distance between electrodes, voltage, initial dyes concentration and type of electrodes. The dye (congo red) concentrations were (50, 100, 150, and 200 ppm), stirring speed was 120 rpm at room temperature. pH used was maintained constant
... Show MoreAbstract: The development of highly sensitive sensors has become an efficient field of research. In this work, an ArF Excimer laser of 193 nm with a maximum pulse energy of 275 mJ, 15 ns pulse duration and a repetition rate of 1 Hz is utilized to form a Laser Induced Periodic Surface Structures (LIPSS) of three different morphologies (nanochains, contours, grooves) on surface of CR39 polymer at a fluence range above the ablation threshold (250 mJ/cm2). The laser ablated polymer surface is then Surface Enhanced Raman Scattering (SERS) activated by deposition of a gold layer of 30 nm thickness. The capability of the produced substrate for surface enhanced Raman scattering is evaluated through thiophenol as an analyte molecule. It is observ
... Show MoreIn this paper, we introduce an exponential of an operator defined on a Hilbert space H, and we study its properties and find some of properties of T inherited to exponential operator, so we study the spectrum of exponential operator e^T according to the operator T.
Media is one of the main and effective factors; and it is a tool of crisis management equipment. Media is one of the most dangerous, effective and decisive weapons in modern conflicts; a tool for making events and influencing their events and trends as a means of reporting as the enormous capabilities of media which help media to move very quickly, and cross borders; and overcome obstacles, through many means of audio, reading and visual. As its ability, moreover, to influence the psychological and intellectual control of communities, and behaviors.
Intelligent media is, then, used in crises management and coverage. Crises have been existed with the presence of man on Earth. Thei
... Show MoreThe free zone or the free economy cities are cities with classification and functional specificity, although the history of the concept of these areas has been It dates back to distant eras, but the intellectual and philosophical construction with the support of intellectual approaches, the most important of which is globalization contributed to its rapid spread globally and taking a variety of forms and models. With the diversity of its formulas and objectives countries have competed in adopting the establishment of these areas, meanwhile The influence of related trends affected the contemporary formation of these sites. Therefore ,the research was directed focus on the importance of adopting a set of common indicators (collection
... Show MoreAbstract Kidney stones are one of the most common and most painful medical problems known (1). Nurses assess and monitor patients through diagnosis and treatment and teach patients how to avoid recurrence of stones (2). A descriptive study was conducted on 150 patients diagnosed with recurrent kidney stones, who were attending the out patients consultation urology disease clinics at surgical specialties, Al-Kadhimia, Al-Yarmook, and Al-Karama Teaching Hospital and Extracorporeal shock wave lithotripsy (ESWL) departments for the period from the 1st of Feb. 2002 through to the end of May 2004. The aim of
his analysis aims to establish Riemann-Liouville derivation andintegral operators regarding the recently suggested seven-parameter Mittag-Leffler function then investigates the corresponding special cases. In addition,certain notable results associated with those new operators have been dis-cussed
The apoptotic activity of methionine γ- lyase from Pseudomonas putida on cancer cell lines was indicated by measuring the concentration of cytochrome c in the supernatants of cell lines. The result revealed high concentration of cytochrome c in the supernatants of cancer cell lines (RD, AMGM and AMN3) respectively while the concentration of anti-apoptotic protein (Bcl-2) was very low.
In recent years, the world witnessed a rapid growth in attacks on the internet which resulted in deficiencies in networks performances. The growth was in both quantity and versatility of the attacks. To cope with this, new detection techniques are required especially the ones that use Artificial Intelligence techniques such as machine learning based intrusion detection and prevention systems. Many machine learning models are used to deal with intrusion detection and each has its own pros and cons and this is where this paper falls in, performance analysis of different Machine Learning Models for Intrusion Detection Systems based on supervised machine learning algorithms. Using Python Scikit-Learn library KNN, Support Ve
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