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.
Polyacrylonitrile 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 copol
... Show MoreHuman health was and still the most important problem and objective of all most researches. Finding out what causes in the decadence of healthiness of Iraqi population is our tendency in the present work, Uranium causing cancer that is affected by a correlation between age and gender of bladder cancer patients is studied in the present work. Mean of Uranium concentration (Uc) decreased with increasing age for all age group without dependency on gender. While, there is a wide dispersion in Mean Uc excretion between males and females, due to the effect of correlated gender with age, where female Mean Uc is maximum at age 50-69 year (2.355 µg/L), and it's higher than male Mean Uc (2.022 µg/L) in this age stage because of menopause, a
... Show MoreThis paper proposes a new structure for a Fractional Order Sliding Mode Controller (FOSMC) to control a Twin Rotor Aerodynamic System (TRAS). The new structure is composed by defining two 3-dimensional sliding mode surfaces for the TRAS model and introducing fractional order derivative integral in the state variables as well as in the control action. The parameters of the controller are determined so as to minimize the Integral of Time multiplied by Absolute Error (ITAE) performance index. Through comparison, this controller outperforms its integer counterpart in many specifications, such as reducing the delay time, rise time, percentage overshoot, settling time, time to reach the sliding surface, and amplitude of chattering in control inpu
... Show MoreThis paper presents the ability to use cheap adsorbent (corn leaf) for the removal of Malachite Green (MG) dye from its aqueous solution. A batch mode was used to study several factors, dye concentration (50-150) ppm, adsorbent dosage (0.5-2.5) g/L, contact time (1-4) day, pH (2-10), and temperature (30-60) The results indicated that the removal efficiency increases with the increase of adsorbent dosage and contact time, while inversely proportional to the increase in pH and temperature. An SEM device characterized the adsorbent corn leaves. The adsorption's resulting data were in agreement with Freundlich isotherm according to the regression analysis, and the kinetics data followed pseudo-first-order kinetic with a correlation
... Show More This paper describes the application of consensus optimization for Wireless Sensor Network (WSN) system. Consensus algorithm is usually conducted within a certain number of iterations for a given graph topology. Nevertheless, the best Number of Iterations (NOI) to reach consensus is varied in accordance with any change in number of nodes or other parameters of . graph topology. As a result, a time consuming trial and error procedure will necessary be applied
to obtain best NOI. The implementation of an intellig ent optimization can effectively help to get the optimal NOI. The performance of the consensus algorithm has considerably been improved by the inclusion of Particle Swarm Optimization (PSO). As a case s
The Sequencing Batch Reactor system (SBR) is a major component of the municipal wastewater biological treatment system and water reclamation that provides high-quality water that could be reused in restricted plants that which require large quantities of water despite the lack of water. The research aims to investigate the performance of a pilot plant SBR unit under real operation conditions that was installed and operated in Al-Rustamiya Wastewater Treatment Plant (WWTP), Baghdad, Iraq. Results showed that the BOD5/COD ratio of the raw wastewater was within the average value at 0.66 emphasizing the organic nature of the influent flow and hence the amenability to biological treatment. The results also ensured that the treatment pro
... Show MoreAn effort is made to study the effect of composite nanocoating using aluminum-9%wt silicon alloys reinforced with different percentage (0.5,1,2,4)wt.% of carbon nanotubes (CNTs) using plasma spraying. The effect of this composite on corrosion behavior for AA6061-T6 by extrapolation Tafel test in sea water 3.5wt% NaCl was invested. Many specimens where prepared from AA6061-T6 by the dimension (15x15x3)mm as this first set up and other steps include coating process, X-ray diffraction and SEM examination .The results show the CNTs increase the corrosion rate of the nanocomposite coatings with increasing the weight percentage of CNTs within the Al-Si matrix. Al-9wt%Si coating layer itself has less corrosion rate if compared with both n
... Show MoreThe present study focused mainly on the buckling behavior of composite laminated plates subjected to mechanical loads. Mechanical loads are analyzed by experimental analysis, analytical analysis (for laminates without cutouts) and numerical analysis by finite element method (for laminates with and without cutouts) for different type of loads which could be uniform or non-uniform, uniaxial or biaxial. In addition to many design parameters of the laminates such as aspect ratio, thickness ratio, and lamination angle or the parameters of the cutout such as shape, size, position, direction, and radii rounding) which are changed to studytheir effects on the buckling characteristics with various boundary conditions. Levy method of classical lam
... Show MoreReinforcing asphalt concrete with polyester fibers considered as an active remedy to alleviate the harmful impact of fatigue deterioration. This study covers the investigation of utilizing two shapes of fibers size, 6.35 mm by 3.00 mm and 12.70 mm by 3.00 mm with mutual concentrations equal to 0.25 %, 0.50 % and 0.75 % by weight of mixture. Composition of asphalt mixture consists of different optimum (40-50) asphalt cement content, 12.50 mm nominal aggregate maximum size with limestone dust as a filler. Following the traditional asphalt cement and aggregate tests, three essential test were carried out on mixtures, namely: Marshall test (105 cylindrical specimens), indirect tensile strength test (21 cylindrical specimens)
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