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 S

A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H₂O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were st

  In this study, light elements for 13C , 16O for  (α,n) and (n,α) reactions as well as α-particle energy  from 2.7 MeV  to 3.08 MeV are used as far as the data of reaction cross sections are available. The more recent cross sections data of (α,n) and (n,α) reactions are reproduced in fine steps 0.02 MeV for  16O (n,α) 13C  in the specified energy range, as well as cross section (α,n)  values were derived from the published data of (n,α) as a function of α-energy in the same fine energy steps by using the principle inverse reactions. This calculation involves only the ground state of  13C , 16O  in the reactions 13C (α,n) 16O  and  16O (n,α) 13C.

In the current work, the mixing ratios ( 𝛿 ) of gamma transitions were calculated from energy levels in the isotopes neodymium 60𝑁𝑎 142−150 populated in the 60Nd 142− 150 (n, n ˊγ) 60Nd 142− 150 using the 𝑎2 ratio method. We used the experimental coefficient (𝑎2 ) for two γ-transitions from the initial state itself, the statistical tensor 𝜌2(𝐽𝑖), associated with factor 𝑎2 , would be the same for the two transitions. The results obtained are in good agreement or within the experimental error with -those previously published. And existing contradictions resulting from inaccuracies in the empirical results of previous work. The current results confirm that the , 𝑎2 − method is used to calculate th

Aromatic Schiff-bases are known to have antibacterial activity, but most of these compounds are sparingly soluble in water. The present work describes the synthesis of new Schiff-bases derived from branched aminosugars. Treatment of 3-Amino-3-Cyano-3-Deoxy-1,2:5,6-Di-O-Isopropylene-α-D-Allofuranose (1) with the aldehydes (2) under reflux in methanol afforded the Schiff-bases (3) in good yields. The new Schiff-bases were in accord with their NMR, IR spectral data and elemental analysis.

    Ten blue swimming crabs Portunus segnis (Forskål, 1775) were collected from the north west of the Arabian Gulf off the Iraqi marine waters from October to November 2017 at 29ᵒ 37′ N to 48ᵒ 47′ E.

     The barnacle Octolasmis angulata (Aurivillius, 1894) was found on the gills of the present species of crab, the mean incidence of infestation was 30%, while the mean Intensity of infestation was 12.3. The barnacle have a long and slim shaped calcareous plate with the presence of carina and the absence of tergum, in addition to the elongated shape of carina and scutum. The current study represents the first record of the barnacle O. angulata in the Ar

KE Sharquie, AA Noaimi, ZN Al-Khafaji…, Journal of Cosmetics, Dermatological Sciences and Applications, 2016 - Cited by 2

The aim of this study is to utilize the electromembrane extraction (EME) system as a manner for effective removal of zinc from aqueous solutions. A novel and distinctive electrochemical cell design was adopted consisting of two glass chambers, a supported liquid membrane (SLM) housing a polypropylene flat membrane infused with 1-octanol and a carrier. Two electrodes were used, a graphite as anode and a stainless steel as cathode. A comprehensive examination of several influential factors including the choice of carrier, the applied voltage magnitude, the initial pH of the donor solution, and the initial concentration of zinc was performed, all in a concerted effort to ascertain their respective impacts on the efficiency of zinc elim