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.
Linear discriminant analysis and logistic regression are the most widely used in multivariate statistical methods for analysis of data with categorical outcome variables .Both of them are appropriate for the development of linear classification models .linear discriminant analysis has been that the data of explanatory variables must be distributed multivariate normal distribution. While logistic regression no assumptions on the distribution of the explanatory data. Hence ,It is assumed that logistic regression is the more flexible and more robust method in case of violations of these assumptions.
In this paper we have been focus for the comparison between three forms for classification data belongs
... Show MoreThe paper generates a geological model of a giant Middle East oil reservoir, the model constructed based on the field data of 161 wells. The main aim of the paper was to recognize the value of the reservoir to investigate the feasibility of working on the reservoir modeling prior to the final decision of the investment for further development of this oilfield. Well log, deviation survey, 2D/3D interpreted seismic structural maps, facies, and core test were utilized to construct the developed geological model based on comprehensive interpretation and correlation processes using the PETREL platform. The geological model mainly aims to estimate stock-tank oil initially in place of the reservoir. In addition, three scenarios were applie
... Show MoreA mixture of algae biomass (Chrysophyta, Cyanophyta, and Chlorophyte) has been investigated for its possible adsorption removal of cationic dyes (methylene blue, MB). Effect of pH (1-8), biosorbent dosage (0.2-2 g/100ml), agitated speed (100-300), particle size (1304-89μm), temperature (20-40˚C), initial dye concentration (20-300 mg/L), and sorption–desorption were investigated to assess the algal-dye sorption mechanism. Different pre-treatments, alkali, protonation, and CaCl2 have been experienced in order to enhance the adsorption capacity as well as the stability of the algal biomass. Equilibrium isotherm data were analyzed using Langmuir, Freundlich, and Temkin models. The maximum dye-sorption capacity was 26.65 mg/g at pH= 5, 25
... Show MoreElbow stiffness is hard to treat and commonly resulted from trauma or degenerative arthritis. This study aimed to demonstrate the effectiveness of using ultrasound therapy in management of stiff elbow joint resulted from several etiological factors. A total number of 42 patients (35 male and 7 female) allocated randomly from the Department of Physiotherapy at Al-yarmouk Teaching Hospital during 2013. Each patient examined physically by physiotherapist taking in consideration the measurement of the joint movement angle using goniometer in flexion and the extension, and the pain score using visual analogue scale (VAS). Ultrasound therapy initiated thrice weekly for two weeks. At the time of entry, the means degree of flexion and extension
... Show MoreIn the present work studies were carried out to extract a cationic dye (Methylene Blue MB) from an aqueous solution using emulsion liquid membrane process (ELM). The organic phase (membrane phase) consists of Span 80 as emulsifier, sulfuric acid solution as stripping agent and hexane as diluent.
In this study, important factors influencing the extraction of methylene blue dye were studied. These factors include H2SO4 concentration in the stripping phase, agitation speed in the dye permeation stage, Initial dye concentration and diluent type.
More than (98%) of Methylene blue dye was extracted at the following conditions: H2SO4 concentration (1.25) M, agitation
... Show MoreThe main source of water supply in Iraq is the surface water, especially Tigris and Euphrates Rivers and their tributaries. In the recent years there was a great drop in the water levels of Tigris River within Baghdad City which had affected the operation of twelve water supply projects located on the banks of Tigris River in Baghdad City, due to significant climate changes, and the expansion of hydraulic construction (dams) and implementation of new irrigation projects in Turkey, these factors have greatly reduced the water flowrates of river by about 46%. In the present study the flow characteristics of Tigris River within Baghdad City was studied, the reach involved was about 49km in which it represents the urban zone
... Show MoreThis work bases on encouraging a generous and conceivable estimation for modified an algorithm for vehicle travel times on a highway from the eliminated traffic information using set aside camera image groupings. The strategy for the assessment of vehicle travel times relies upon the distinctive verification of traffic state. The particular vehicle velocities are gotten from acknowledged vehicle positions in two persistent images by working out the distance covered all through elapsed past time doing mollification between the removed traffic flow data and cultivating a plan to unequivocally predict vehicle travel times. Erbil road data base is used to recognize road locales around road segments which are projected into the commended camera
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