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.
This study investigates the application of hydraulic acid fracturing to enhance oil production in the Mishrif Formation of the Al-Fakkah oilfield due to declining flow rates and wellhead pressures resulting from asphaltene deposition and inadequate permeability. Implementing acid fracturing, an established technique for low-permeability carbonate reserves, was essential due to the inadequacy of prior solvent cleaning and acidizing efforts. The document outlines the protocols established prior to and following the treatment, emphasizing the importance of careful oversight to guarantee safety and efficacy. In the MiniFrac treatment, 150 barrels of #30 cross-linked gel were injected at 25 barrels per minute, followed by an overflush wi
... Show MoreThe present study was carried to evaluate antibacterial activity of Acetone, Alcholic (cold and hot) and Aqueaus(water) extracts of Citrus aurantifoliaseeds,against growth of some bacteria isolated from burns infections(Pseudomonas aeruginosa,Escherichia coli, Klebsiellapneumonia,Staphylococcusaureus)fromKindy HospitalIn Baghdad from March to June 2012.Antibiotic Sensitivity was done for all isolated bacteria used in this study.Results showed variation in antibacterial activity of different extracts against all tested bacteria by well diffusion technique in agar and measuring the diameter of inhibition zone, at concentration 250Mg-ml. Acetone extract had the greatest inhibitory effect followed by hot alcoholci extract, and then cold alcohol
... Show MoreAbstract Exotoxin A is the most lethal virulence factor produced by Pseudomonas aeruginosa. It inhibits elongation factor-2 by ADP-ribosylation of EF2. This causes stop of the elongation of polypeptides. In recent study, the effect of low concentration of exotoxin A on some important internal organs of mice was studied. Four groups white mice were injected intraperitonialy with pure exotoxin A in the following manner 0.1, 0.2, 0.3, 0.4 ng\ animals. One mouse receives normal saline inrtaperitonialy as a control. After 72 hours the mice were killed and four organs were taken, liver, spleen, lung and heart from each killed mice. Histological sections were made from each organ and stained with hematoxylin and eosin stain then examined under mic
... Show MoreIn the current study, new derivatives were synthesized by reaction of N-hydroxyphthalimide with chloro acetyl chloride in the presence of Et3N as a base to form 1,3-dioxoisoindolin-2-yl 2-chloroacetate (B1), which in turn enters several reactions with different amines where it interacts with primary amines to give 1,3-dioxoisoindolin-2-yl acetate derivatives (B2-B4) in basic medium, in the same way it interacts with these amines but with adding KNCS to form thiourea derivatives (B5-B7). It also reacts with diamines to give bis(azanediyl) derivatives (compounds B8-B10). The prepared derivatives were diagnosed using infrared FTIR and 1HNMR,13CNMR for some derivatives. Compounds B4, B5 and B9 were measured as corrosion inhibitors the inhibitio
... Show MoreLiquefied petroleum gas (LPG), Natural gas (NG) and hydrogen were all used to operate spark ignition internal combustion engine Ricardo E6. A comparison of CO emissions emitted from each case, with emissions emitted from engine fueled with gasoline as a fuel is conducted.
The study was accomplished when engine operated at HUCR for gasoline n(8:1), was compared with its operation at HUCR for each fuel. Compression ratio, equivalence ratio and spark timing were studied at constant speed 1500 rpm.
CO concentrations were little at lean ratios; it appeared to be effected a little with equivalence ratio in this side, at rich side its values became higher, and it appeared to be effected by equivalence ratio highly, the results s
... Show MoreA new ligand N-((4-(phenylamino) phenyl) carbamothioyl) acetamide (PCA) was synthesized by reaction of (4-amino di phenyl amine) with (acetyl isothiocyante) by using acetone as a solvent. The prepared ligand(PCA) has been characterization by elemental analysis (CHNS), infrared(FT-IR),electronic spectral (UV-Vis)&1H,13C- NMR spectra. Some Divalent Metal ion complexes of ligand (PCA) were prepared and spectroscopic studies by infrared(FT-IR), electronic spectral (UV-Vis), molar conductance, magnetic susceptibility and atomic absorption. The results measured showed the formula ofFall prepared complexes were [M (PCA)2 Cl2] (M+2 = Mn, Co, Ni, CU, Zn, Cd &Hg),the proposed geometrical structure for all complexes wereeoctahedral.
AS Salman, SK Hameed…, Karbala Journal of Physical Education Sciences, 2020
Background: Birth weight is a powerful predictor of infant growth and survival. Evidence now shows that children born with low birth weight face an increased risk of chronic diseases and have many health problems including oral health. The aims of this study were to assess the salivary flow rate, viscosity, and salivary cortisol among low birth weight kindergarten children aged 5 years old in Hilla centre, in relation to dental caries and compares them with the normal birth weight children of the same age and gender. Materials and methods: The total sample involved 80 children (40 low birth weights and 40 normal birth weights) aged 5 years old. The diagnosis and recording of severity of dental caries was recorded through the application of
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