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.
ABSTRACT : A new ligand [ 2- (3-acetylthioureido)-3-phenylpropanoic acid (APA) is synthesized by reaction of acetyl isothiocyanate with phenylalanine (1:1). It is characterized by micro elemental analysis (C.H.N.S.), FT-IR, (UV-Vis) and 1H and 13CNMR spectra. Some metals ions complexes of this ligand were prepared and characterized by FT-IR, UV-Visible spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From results obtained, the following formula [M(APA)2] where M2+ = Mn, Co, Ni, Cu, Zn, Cd and Hg, the proposed molecular structure for these complexes as tetrahedral geometry, except copper complex is has square planer geometry.
The waste material problem in today's world has become a major topic affecting all sectors of human life. Researchers are interested in providing solutions for each kind of waste material. Waste glass is one of the waste materials whose amounts increase daily. This article deals with two types of modified cement mortar with glass granular in the masonry wall to find their effect on the wall's property (direct tensile, flexural, and compressive bond strength). Seven different mixes were prepared according to the used glass granular ratio (three mixes contained white glass with 15, 20, and 25% while three of them contained green glass granular 5, 10, and 15%, and the last mix was a controlled mix which contains no glass gr
... Show MoreHealth literacy is an important method used by the authorities to strengthen the health system. The aim of this study is to assess the knowledge of some basic health principles among women of different educational states. This is a crosssectional study, performed from December 2014 until January 2016, Baghdad. All candidates were: females > 18 years, neither medical staff nor students. They were divided into two groups: educated and uneducated. The sample included 213 women, there were 112 educated and 101 uneducated women. Regarding educated group, accurate answers regarding route of transmission of typhoid fever was 73.2% in educated subjects vs. 49.5% in uneducated subjects. Main source of information for both groups was p
... Show MoreThe levels of circulating angiogenic and anti-angiogenic factors, namely vascular endothelial growth factor–A (VEGF-A) and soluble vascular endothelial growth factor receptor-1 (sVEGFR-1), have been linked to the development of renal dysfunction due to the proliferation of microvasculature within the kidneys of type 2 diabetic (T2DM) patients. The study aims to scrutinize serum levels of VEGF and sVEGFR-1 in a sample of Iraqi diabetic nephropathy patients to support their reliability as markers for the prediction of nephropathy in type 2 diabetes mellitus patients as well as to assess the ACE inhibitor’s effect on the levels of these two markers. Method: The ninety participants of this case-control study were split into three gr
... Show MoreMixed ligands of 2-benzoyl Thiobenzimiazole (L1) with 1,10-phenanthroline (L2) complexes of Cr(III) , Ni(II) and Cu(II) ions were prepared. The ligand and the complexes were isolated and characterized in solid state by using FT-IR, UV-Vis spectroscopy, 1H, 13C-NMR, flame atomic absorption, elemental micro analysis C.H.N.S, magnetic susceptibility , melting points and conductivity measurements. 2-Benzoyl thiobenzimiazole behaves as bidenetate through oxygen atom of carbonyl group and nitrogen atom of imine group. From the analyses Octahedral geometry was suggested for all prepared complexes. A theoretical treatment of ligands and their metal complexes in gas phase were studied using HyperChem-8 program, moreover, ligands in gas phase
... Show More Heat exchanger is an important device in the industry for cooling or heating process. To increase the efficiency of heat exchanger, nanofluids are used to enhance the convective heat . transfer relative to the base fluid. - Al2O3/water nanofluid is used as cold stream in the shell and double concentric tube heat exchanger counter current to the hot stream basis oil. These nanoparticles were of particle size of 40 nm and it was mixed with a base fluid (water) at volume
concentrations of 0.002% and 0.004%. The results showed that each of Nusselt number and overall heat transfer coefficient increased as nanofluid concentrations increased. The pressure drop of nanofluid increased slightly than the base fluid because
The researcher seeks to know the extent of applying the concept of design by Iraqi electronic press sites to provide media product with the acceptance of their browsers and ensure their repeated visits to such sites in the framework of the guiding rules for laser browsing. The researcher uses analytical study on a sample of six Iraqi electronic newspaper sites to identify the general features of their design and the methods of distribution of the structural elements of the pages. The researcher also conducts a field study on a sample of the surfers of electronic newspaper sites to see the extent of their evaluation to their design and the degree of their satisfaction.