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.
new, simple and fast solid-phase extraction method for separation and preconcentration of trace theophylline in aqueous solutions was developed using magnetite nanoparticles (MIONPs) coated with aluminium oxide (AMIONPs) and modified with palmitate (P) as an extractor (P@AMIONPs). It has shown that the developed method has a fast absorbent rate of the theophylline at room temperature. The parameters that affect the absorbent of theophylline in the aqueous solutions have been investigated such as the amount of magnetite nanoparticle, pH, standing time and the volume, concentration of desorption solution. The linear range, limit of quantification (LOQ) and limit of detection (LOD) for the determination of theophylline were 0.05-2.450 μg mL-
... Show MoreCoagulation - flocculation are basic chemical engineering method in the treatment of metal-bearing industrial wastewater because it removes colloidal particles, some soluble compounds and very fine solid suspensions initially present in the wastewater by destabilization and formation of flocs. This research was conducted to study the feasibility of using natural coagulant such as okra and mallow and chemical coagulant such as alum for removing Cu and increase the removal efficiency and reduce the turbidity of treated water. Fourier transform Infrared (FTIR) was carried out for okra and mallow before and after coagulant to determine their type of functional groups. Carbonyl and hydroxyl functional groups on the surface of
... Show MoreThe simulation of passively Q-switching is four non – linear first order differential equations. The optimization of passively Q-switching simulation was carried out using the constrained Rosenbrock technique. The maximization option in this technique was utilized to the fourth equation as an objective function; the parameters, γa, γc and β as were dealt with as decision variables. A FORTRAN program was written to determine the optimum values of the decision variables through the simulation of the four coupled equations, for ruby laser Q–switched by Dy +2: CaF2.For different Dy +2:CaF2 molecules number, the values of decision variables was predicted using our written program. The relaxation time of Dy +2: CaF2, used with ruby was
... Show MoreA new simple and sensitive spectrophotometric method for the determination of trace amount of Co(II) in the ethanol absolute solution have been developed. The method is based on the reaction of Co(II) with ethyl cyano(2-methyl carboxylate phenyl azo acetate) (ECA) in acid medium of hydrochloric acid (0.1 M) givining maximum absorbance at ((λmax = 656 nm). Beer's law is obeyed over the concentration range (5-60) (μg / ml) with molar absorptivity of (1.5263 × 103 L mol-1 cm-1) and correlation coefficient (0.9995). The precision (RSD% ˂ 1%). The stoichiometry of complex was confirmed by Job's method which indicated the ratio of metal to reagent is (2:1). The studied effect of interference elements Zn(II), Cu(II), Na(I), K(I), Ca(II) and Mg
... Show MoreNonalcoholic fatty liver disease (NAFLD) is a common liver disease that ranges from simple steatosis to nonalcoholic steatohepatitis (NASH). So far, the underlying mechanism remains poorly understood. Here, we show that hepatic carboxylesterase 2 (CES2) is markedly reduced in NASH patients, diabetic
International satellite channels in Arabic are targeted to the region with their news bulletins and their innovative programs, attracting the interest of the Arab viewers in their news articles and programs with new ideas and methods as well as high technology in the production and synthesis of videos. Therefore, they work on framing the above, And the media policy that governs, so focused the problem of the study to try to answer the question of the President is how to frame the international satellite channels in Arabic to the phenomenon of terrorism? What are the aspects that are working to highlight and aspects that try to hide? The study adopted the survey methodology for the main news bulletins in the Russian channel today for the
... Show MoreThe magnetic properties of a pure Nickel metal and Nickel-Zinc-Manganese ferrites having the chemical formula Ni0.1(Zn0.4Mn0.6)0.9Fe2O4 were studied. The phase formation and crystal structure was studied by using x-ray diffraction which confirmed the formation of pure single spinel cubic phase with space group (Fd3m) in the ferrite. The samples microstructure was studied with scanning electron microstructure and EDX. The magnetic properties of the ferrite and nickel metal were characterized by using a laboratory setup with a magnetic field in the range from 0-500 G. The ferrite showed perfect soft spinel phase behavior while the nickel sample showed higher magnetic loss an
... Show MoreKE Sharquie, HR Al-Hamamy, AA Noaimi, AF Tahir, Journal of Cosmetics, Dermatological Sciences and Applications, 2012 - Cited by 2
Electromyography (EMG) is being explored for evaluating muscle activity. For gait analysis, EMG needs to be small, lightweight, portable device, and with low power consumption. The proposed superficial EMG (sEMG) system is aimed to be used in rehabilitation centers and biomechanics laboratories for gait analysis in Iraq.
The system is built using MyoWare, which is controlled by using STM32F100 microcontroller. The sEMG signal is transferred via Bluetooth to the computer (about 30m range) for further processing. MATLAB is used for sEMG signal conditioning. The overall system cost (without computer) is about $80. The proposed system is validated using wired NORAXON EMG using the mean root mean squared metho
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