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.
In the current endeavor, a new Schiff base of 14,15,34,35-tetrahydro-11H,31H-4,8-diaza-1,3(3,4)-ditriazola-2,6(1,4)-dibenzenacyclooctaphane-4,7-dien-15,35-dithione was synthesized. The new symmetrical Schiff base (Q) was employed as a ligand to produce new complexes comprising Co(II), Ni(II), Cu(II), Pd(II), and Pt(II) metal-ions at a ratio of 2:1 (Metal:ligand). There have been new ligands and their complexes validated by (FTIR), (UV-visible), 1H-NMR, 13C-NMR, CHNS, and FAA spectroscopy, Thermogravimetric analysis (TG), Molar conductivity, and Magnetic susceptibility. The photostabilization technique to enhance the polymer was also used. The ligand Q and its complexes were mixed in 0.5% w/w of polyvinyl chloride in tetrahydrofuran
... Show MoreA nano manganese dioxide (MnO2) was electrodeposited galvanostatically onto a carbon fiber (CF) surface using the simple method of anodic electrodeposition. The composite electrode was characterized by field emission scanning electron microscopy (FESEM), and X-ray diffraction (XRD). Very few studies investigated the efficiency of this electrode for heavy metals removal, especially chromium. The electrosorption properties of the nano MnO2/CF electrode were examined by removing Cr(VI) ions from aqueous solutions. NaCl concentration, pH, and cell voltage were studied and optimized using the Box-Behnken design (BDD) to investigate their effects and interactions on the electrosorption process. The results showed that the
... Show MoreBackground: Alginate impression material is the irreversible hydrocolloid material that is widely used in dentistry. The contact time between alginate and gypsum cast could have a detrimental effect on the properties of the gypsum cast. The objective of this study is to evaluate the impact of various contact time intervals of Alginate impressions & type III dental stone on surface properties of stone cast. Materials and Methods: Time intervals tested were 1hour, 6 hours and 9 hours. Surface properties of stone cast evaluated were surface detail reproduction, hardness and roughness. Surface detail reproduction was determined using cylindrical brass test block in accordance with ISO 1563. Surface roughness was measured by profilometer
... Show MoreThe research aims: to build a measure of the cognitive competence of coaches from the point of view of players of Iraqi Premier League volleyball clubs and extract scores and standard levels for it. In order to achieve the objectives of the research, the descriptive method was used using the survey method. As for the research sample, it was chosen intentionally, and was represented by volleyball players for the Premier League 2024-2025. The sample was divided into exploratory, constructive, and standardizing, and starting the construction procedures, which included finding the scientific foundations for the scale, in addition to extracting the modified standard score and levels for the sample of the main experiment for standardization. Amou
... Show MoreThe importance of social exclusion lies in the psychological problems that cause problems in social relations and mental-physical health. For this reason, the researcher set three goals for the current research: identifying the level of social exclusion among people infected with the Coronavirus. The incubation period of the virus. Social exclusion and its relationship to the duration of incubation of the disease among people infected with the Coronavirus. The result showed that the research sample does not suffer from social exclusion. The mean value for the period from
(8-14) days is the highest value followed by the period (1-7) days and the period
(14 days or more) comes at the end. There is no statistically sig
... Show MoreThe research dealt with the subject of measuring the competitive performance of the National Insurance Company and some of its branches (Basra, Ninwa, Kirkuk and Babil), Depending on the Revenue Growth Index at the activity level, and the Revealed Comparative Advantage Index RCAIAt the branch level,To measure the competitiveness of the company And some branches, As the problem of research in the lack of adoption by some companies in the insurance service sector on scientific indicators to measure their competitive performance, The aims of the research is to measure the competitiveness of the National Insurance Company, as well as the competitiveness of its branches according to the scientific method, One of the main Conclusions of the re
... Show MoreNew series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydroxyl for t
... Show MoreAvascular necrosis have always presented great challenges to orthopedic surgeons and patients, remain in many ways today the unsolved dilemma. Varieties of non-vascularized bone grafting techniques preceded by core decompression have been proposed with varying degrees of success. O bb j ee cc t i vv ee ss : The aim of this study is to review the the value of core decompression and non-vascularized tibial bone strip graft treatment for early stages of non-traumatic osteonecrosis stage II & III according to stein burg staging . M ee t hh oo dd ss : prospectively reviewed 26 patients (32 hips) with osteonecrosis of the femoral head between June 2006 and December 2013 at Imam Ali hospital in Sader city & Al-Wasity teaching hosp
... Show MoreIn this study 100 samples were collected from infected children with acute and chronic tonsillitis who attended to Al-Yarmook Teaching Hospital (ENT consultation clinic) from 5/12/2013 to 1/3/2014. The result of laboratory culture was positive in 67 samples. Depending on their cultural, morphological and biochemical characterization of bacterial isolate of them were identified as (37.31%) belonged to Streptococcus pyogenes and the diagnosis is confirmed by the use of Remel Rapid STR System, (34.32%) belonged to S.parasanguinis, (11.94%) S.mitis, (11.94%) S.oralis and (4.47%) S.thoraltensis . Results confirmed that cup assay gave highest inhibition zone after 24 hrs compare with well diffusion methods for suspension of L.
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