Aromaticity reversals between the electronic ground (S0) and low-lying singlet (S1, S2) and triplet (T1, T2, T3) states of naphthalene and anthracene are investigated by calculating the respective off-nucleus isotropic magnetic shielding distributions using complete-active-space self-consistent field (CASSCF) wavefunctions involving gauge-including atomic orbitals (GIAOs). The shielding distributions around the aromatic S0, antiaromatic S1 (1Lb), and aromatic S2 (1La) states in naphthalene are found to resemble the outcomes of fusing together the respective S0, S1, and S2 shielding distributions of two benzene rings. In anthracene, 1La is lower in energy than 1Lb, and as a result, the S1 state becomes aromatic, and the S2 state becomes antiaromatic; the corresponding shielding distributions are found to resemble extensions by one ring of those around the S2 and S1 states in naphthalene. The lowest antiaromatic singlet state of either molecule is found to be significantly more antiaromatic than the respective T1 state, which shows that it would be incorrect to assume that the similarity between the (anti)aromaticities of the S1 and T1 states in benzene, cyclobutadiene, and cyclooctatetraene would be maintained in polycyclic aromatic hydrocarbons.
Multiple single-nucleotide polymorphisms (SNPs) located in the intergenic region between estrogen receptor 1 and
To assess the potential association between rs3757318 SNP and breast cancer pathogenicity, specifically in relation to serum vitam
With occurrence of any financial crises, regardless at global or regional levels such as the great economic crises during 1929 – 1933 and the Asian financial crises at the end of twentieth century as well as the current global financial crises that started during second half 2008, we acknowledge that there are some critics loudly articulated accusing accountants and auditors for disparences, and they are numerical partner of financial manipulation as well as corrupted administrators with the company's administrators that they are difficulty. At this point, many suggestions and recommendation for upgrading the accounting system has been made.  
... Show MoreBackground: Nutritional Rickets is a condition produced by an absence of Vitamin D, calcium or phosphate. It clues to relaxing and fading of the bones. Dental expression of children with rickets contains enamel hypoplasia and delayed tooth eruption. This study was conducted in order to assess caries experience (dmfs) and enamel defects among study and control groups, and to evaluate and compare the levels of selected salivary biomarkers between children with nutritional rickets and apparently healthy children. Material and methods: Assessment of caries according to WHO in 1987, and assessment of enamel defects according to enamel defect index EDI of WHO in 1997. In addition a stimulated saliva samples were collected according to Palone e
... Show MoreWe studied in this research how to find a method of estimating the quantity (Kinetically) of three kinds of Insecticide and their mixture, which are used in agriculture. The extracted insecticide from the polluted samples with these insect from air, soil, and the leaves of trees, have be used into the reaction with H2O2 and benzedine. The kinetic study of this reaction was formed in basic medium,( pH= 8.6), using UV. Spectra at (?= 420nm). The study showed that the reaction is the first order, and the speed of the reaction was used to estimate the concentration of insecticide in solution and mixture. The experiments of this study indicated that this method has the speed and efficiency for quantitatively estimating these
... Show MoreAbstract. This study presents experimental and numerical investigation on the effectiveness of electrode geometry on flushing and debris removal in Electrical Discharge Drilling (EDD) process. A new electrode geometry, namely side-cut electrode, was designed and manufactured based on circular electrode geometry. Several drilling operations were performed on stainless steel 304 using rotary tubular electrodes with circular and side-cut geometries. Drilling performance was characterized by Material Removal Rate (MRR), Electrode Wear Rate (EWR), and Tool Wear Ratio (TWR). Dimensional features and surface quality of drilled holes were evaluated based on Overcut (OC), Hole Depth (HD), and Surface Roughness (SR). Three-dimensional
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