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.
Zigbee, which has the standard IEEE 802.15.4. It is advisable method to build wireless personal area network (WPAN) which demands a low power consumption that can be produced by Zigbee technique. Our paper gives measuring efficiency of Zigbee involving the Physical Layer (PL) and Media Access Control (MAC) sub-layer , which allow a simple interaction between the sensors. We model and simulate two different scenarios, in the first one, we tested the topological characteristics and performance of the IEEE802.15.4 standard in terms of throughput, node to node delay and figure of routers for three network layouts (Star, Mesh and Cluster Tree) using OPNET simulator. The second scenario investigates the self-healing feature on a mesh
... Show MoreThe present work concerns with simulating unsteady state equilibrium model for production of methyl oleate (biodiesel) from reaction of oleic acid with methanol using sulfuric acid as a catalyst in batch reactive distillation. MESHR equations of equilibrium model were solved using MATLAB (R2010a). The validity of simulation model was tested by comparing the simulation results with a data available in literature. UNIQUAC liquid phase activity coefficient model is the most appropriate model to describe the non-ideality of OLAC-MEOH-MEOL-H2O system. The chemical reactions rates results from EQ model indicating the rates are controlled by chemical kinetics. Several variables was studied such as molar ratio of methanol to oleic acid 4:1, 6:1
... Show MoreRecovery of time-dependent thermal conductivity has been numerically investigated. The problem of identification in one-dimensional heat equation from Cauchy boundary data and mass/energy specification has been considered. The inverse problem recasted as a nonlinear optimization problem. The regularized least-squares functional is minimised through lsqnonlin routine from MATLAB to retrieve the unknown coefficient. We investigate the stability and accuracy for numerical solution for two examples with various noise level and regularization parameter.
The pervaporation using a commercial hydrophilic ceramic membrane supplied from PERVATECH was conducted. The dehydration of ethanol/ water system was used as a model for the pervaporation study. Pervaporation experiments of ethanol/water system were carried out in the temperature range of 303-343K, ethanol concentration in the feed 10-90 vol. % and the feed flow rate in the range of 0.5-10 L/min. In this work, the effect of operation parameters on permeates fluxes as well as permeates separation factors have been studied. The Water flux is strongly dependent on the temperature; it increased with increasing in temperature, which in turn decreased the selectivity of membrane to water molecules.
In addition water flux was decr
... Show MoreThe inhibitory effect of acetone, ethanol, and aqueous extracts of ten medicinal plants on β-lactamase from Staphylococcus sciuri and Klebsiella pneumoniae was investigated in vitro by starch-iodine agar plate method. The results revealed the success of starch-iodine method for the detection of the inhibition of β-lactamase activity by the various extracts of each individual plant. The acetone extracts of Catharanthus roseus, Eucalyptus camaldulensis, and Schinus terebinthifolius induced an inhibitory effect on β-lactamase from Staphylococcus sciuri. On the other hand, acetone extracts from only Eucalyptus camaldulensis, and Schinus
... Show MoreLevan is an exopolysaccharide produced by various microorganisms and has a variety of applications. In this research, the aim was to demonstrate the biological activity of levan which produced from B. phenoliresistens KX139300. These were done via study the antioxidant, anti-inflammatory, anticancer and antileishmanial activities in vitro. The antioxidant levan was shown 80.9% activity at 1250 µg/mL concentration. The efficient anti-inflammatory activity of 88% protein inhibition was noticed with levan concentration at 35 µg/mL. The cytotoxic activity of levan at 2500 µg/mL concentration showed a maximum cytotoxic effect on L20B cell line and promastigotes of Leishmani tropica. Levan has dose-dependent anticancer and antileishmanial acti
... Show MoreIncreasing hydrocarbon recovery from tight reservoirs is an essential goal of oil industry in the recent years. Building real dynamic simulation models and selecting and designing suitable development strategies for such reservoirs need basically to construct accurate structural static model construction. The uncertainties in building 3-D reservoir models are a real challenge for such micro to nano pore scale structure. Based on data from 24 wells distributed throughout the Sadi tight formation. An application of building a 3-D static model for a tight limestone oil reservoir in Iraq is presented in this study. The most common uncertainties confronted while building the model were illustrated. Such as accurate estimations of cut-off permeab
... Show MoreCoated sand (CS) filter media was investigated to remove phenol and 4-nitrophenol from aqueous solutions in batch experiments. Local sand was subjected to surface modification as impregnated with iron. The influence of process variables represented by solution pH value, contact time, initial concentration and adsorbent dosage on removal efficiency of phenol and 4-nitrophenol onto CS was studied. Batch studies were performed to evaluate the adsorption process, and it was found that the Langmuir isotherm effectively fits the experimental data for the adsorbates better than the Freundlich model with the CS highest adsorption capacity of 0.45 mg/g for 4-nitrophenol and 0.25 mg/g for phenol. The CS was found to adsorb 85% of 4-nitrophenol and
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