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 CdS quantum dots were prepared by chemical reaction
of cadmium oleylamine (Cd –oleylamine complex) with the
sulfite-oleylamine (S-oleylamine) with 1:6 mole ratios. The
optical properties structure and spectroscopy of the product
quantum dot were studied. The results show the dependence of the
optical properties on the crystal dimension and the formation of
the trap states in the energy band gap.
Temperature inside the vehicle cabin is very important to provide comfortable conditions to the car passengers. Temperature inside the cabin will be increased, when the car is left or parked directly under the sunlight. Experimental studies were performed in Baghdad, Iraq (33.3 oN, 44.4 oE) to investigate the effects of solar radiation on car cabin components (dashboard, steering wheel, seat, and inside air). The test vehicle was oriented to face south to ensure maximum (thermal) sun load on the front windscreen. Six different parking conditions were investigated. A suggested car cover was examined experimentally. The measurements were recorded for clear sky summer days started at 8 A.M. till 5 P.M.
... Show MoreAn investigation was conducted for the study of extraction of metal ions using aqueous biphasic systems. The extraction of iron, zinc and copper from aqueous sulphate media at different kinds of extractants SCN− , Cl- and I- , different values of pH of the feed solution, phase ratio, concentration of metals, concentration of extractant, concentration of polymer, and concentration of salt was investigated. Atomic absorption spectrophotometer was used to measure the concentration of iron, zinc and copper in the aqueous phase throughout the experiments. The results of the extraction experiments showed the use of SCN− as extractant, pH=2.5, phase ratio=1.5, concentration of metals 1g/l, concentration of extractant 0.06 %, concentration o
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A descriptive study, which was using an assessment approach, was conducted for the
determination of the impact of rheumatoid arthritis and osteoarthritis patient’s functional disability
upon their life style. The study was carried out at the Rheumatology and outpatients clinics of ALKarama
Teaching Hospital, Baghdad Teaching Hospital AL-Kindey Teaching Hospital and Specialized
surgeries Teaching Hospital for the period of October 15th 2003 through May 13th 2004 in Baghdad
City. A purposive (non-probability) sample of (245) arthritis patients which was comprised (111)
rheumatoid arthritis patients and (134) osteoarthritis patients, was selected out of the early stated
settings. The questionnaire was comprised of
A progression of Polyaniline (PANI) and Titanium dioxide (TiO2) nanoparticles (NPs) were prepared by an in-situ polymerization strategy within the sight of TiO2 NPs. The subsequent nanocomposites were analyzed using Fourier-transform infrared spectra (FTIR), X-ray diffraction (XRD), Scanning Electron Microscopy (SEM), and Energy Dispersive X-Ray Analysis (EDX) taken for the prepared samples. PANI/TiO2 nanocomposites were prepared by various compound materials (with H2SO4 0.3 M and without it, to compare the outcome of it) by the compound oxidation technique using ammonium persulfate (APS) as oxidant within the sight of ultrafine grade powder of TiO2 cooled in an ice bath.
... Show MoreDeep Learning Techniques For Skull Stripping of Brain MR Images
A multidimensional systolic arrays realization of LMS algorithm by a method of mapping regular algorithm onto processor array, are designed. They are based on appropriately selected 1-D systolic array filter that depends on the inner product sum systolic implementation. Various arrays may be derived that exhibit a regular arrangement of the cells (processors) and local interconnection pattern, which are important for VLSI implementation. It reduces latency time and increases the throughput rate in comparison to classical 1-D systolic arrays. The 3-D multilayered array consists of 2-D layers, which are connected with each other only by edges. Such arrays for LMS-based adaptive (FIR) filter may be opposed the fundamental requirements of fa
... Show MoreSome maps of the chaotic firefly algorithm were selected to select variables for data on blood diseases and blood vessels obtained from Nasiriyah General Hospital where the data were tested and tracking the distribution of Gamma and it was concluded that a Chebyshevmap method is more efficient than a Sinusoidal map method through mean square error criterion.
Statement of the Problem. The use of orthodontic fixed appliances may adversely affect oral health leading to demineralizing lesions and the development of gingival problems. Aims of the Study. The study aimed to coat orthodontic archwires with chlorhexidine hexametaphosphate nanoparticles (CHX-HMP NPs) and to evaluate the elusion of CHX from CHX-HMP NPs. Materials and Methods. A solution of CHX-HMP nanoparticles with an overall concentration of 5 mM for both CHX and HMP was prepared, characterized (using atomic force microscope and Fourier transformation infrared spectroscopy), and used to coat orthodontic stainless steel (SSW) and NiTi archwires (NiTiW). The coated segments were characterized (using scanning electron microscopy
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