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.
Objective:This study involved synthesis of a new series of different five-membered heterocyclic derivatives, testing their antioxidant activity, and examining their potential in vitro antimicrobial agents. Methods: The synthesis of the derivatives involved a three-step process. Initially, succinyl chloride was reacted with methanol, followed by a reaction with 80% hydrazine hydrate through a nucleophilic addition-elimination mechanism, resulting in the formation of succinohydrazide (I). This compound was then employed as a precursor for the synthesis of Schiff bases (II), and (III) by reacting it with m-nitro benzaldehyde and p-nitro benzaldehyde. Following this, a ring closure reaction was applied using thioglycolic acid, glycolic acid,
... Show MoreExperimental study has been conducted for laminar natural convection heat transfer of air flow through a rectangular enclosure fitted with vertical partition. The partition was oriented parallel to the two vertical isothermal walls with different temperatures, while all the other surfaces of the enclosure were insulated. In this study a test rig has been designed and constructed to allow studying the effect of Rayleigh number, aperture height ratio, partition thickness, the position of aperture according to the side walls and according to the height, the position of the partition according to the hot wall, and partition inclination. The experiments were carried out with air as the working fluid for Rayleigh number range (5*107 – 1.3*10
... Show MoreObjective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected biological activity by theoretical study (computational methods). Methods: The derivatives were made using a one-pot reaction with two steps. Initially, succinyl chloride was mixed with KSCN to make succinyl isothiocyanate. Then, primary and secondary amines were used to make TU derivatives. The theoretical studies were done by Swiss ADME and molecular docking via Genetic Optimization of Linkage Docking (GOLD). Then evaluate antioxidant activity using the DPPH scavenging method. Results: FT-IR, 1H NMR, and 13C NMR spectroscopy show the verification of all the prepared derivatives. Compounds (II), (VIII),
... Show MoreThe article analyzes the ideological and genre features of L. Ulitskaya's work "The Plague, or OOI in the City", examines the features of building an artistic whole, ways of creating images of characters and their characteristics, stylistic features of the work.
The study aimed to identify the effect of the ethical perception of a sample of managers in public organizations on responsible behavior in light of the rapid changes taking place in the external environment. To achieve this, the researcher followed the descriptive analytical approach by applying a questionnaire of two parts. The first part dealt with the ethical perception according to the scale of Johnson (2015), which consisted of (22) items. The second part dealt with measuring responsible behavior, which consisted of (20) items based on the scale of Development of Ethical Behavior (Narvaez, 2006) for a sample of (125) respondents randomly chosen. The results showed that the estimation degree of managers in public governmental o
... Show MoreThis study aimed to find relationship between thymidine kinase-1 (TK-1) as tumor marker and total antioxidant capacity (TAC) in Iraqi children patients with thrombocytopenia and with thrombocytosis. The present study conducted 60 children patients (30 patients with idiopathic thrombocytopenia purpura (ITP) and 30 patients with thrombocytosis caused by leukemia) attending the Children Fever Hospital in the Medical City / Baghdad, and 30 healthy children as a control group. All study groups were with range ages (1-15) years, and they were diagnosed by assay of platelet count, Prothrombin Time (PT), and partial Thromboplastin Time (PTT). The results shown elevation in plasma TK-1 and TAC values in children patients with thrombocytopenia and w
... Show MoreDiscrete logarithms are applied in many cryptographic problems . For instance , in public key . and for construction of sets with disti nct sums of k-clcments. The purpose o r this paper
is to modify the method ol' informationl1·iding using discrete logarithms , introduce new properties of St - sets , uscdthe direct product of groups to construct cyclic group and finally, present modified method for knapsack &
... Show MoreThis study investigated a novel application of forward osmosis using different types of draw solutions for oilfield produced water treatment from the East Baghdad oilfield affiliated to the Midland Oil Company (Iraq). Magnesium chloride (MgCl2) and magnesium sulfate (MgSO4) were used as draw solutions in forward osmosis process to evaluate their effectiveness. Experiments were conducted in a laboratory scale forward osmosis system with cellulose triacetate hollow fiber membrane. In this work, sodium chloride solution was used as a feed solution with a concentration of 76 g/L (same concentration as the East Baghdad oilfield produced water) and the applied external pressure on the feed solution side was 2 bar. The impact of draw solution (DS)
... Show MoreThe paper aims to measure the impact of monetary policy on price stability , by testing the causal relationship between the money supply, inflation rate and the exchange rate , In order to prove that the inflation is a monetary phenomenon in the Iraqi economy , and that the exchange rate is controlled in the money supply , the money supply as an endogenous variable continued we found by using the standard tests to the existence of a single co-integration between the money supply and the rate of inflation and the money supply and the parallel exchange rate, This confirms the existence of a long-term relationship between the variables , It also confirmed the results of the vector error correctio
... Show MoreBackground: One of the unique prosthesis for tooth or teeth replacement is the dental implant. Our attempt is using a biomaterial system that is easily obtained and applicable and has the ability to provoke osteoinductive growth factor to enhance bone formation at the site of application. One of these natural polymers is hyaluronic acid. Material and methods: Sixty machined surface implants from commercially pure titanium rod inserted in thirty NewZealand rabbits. Two implants placed in both tibia of each rabbit. The animals scarified at 1, 2 and 4 weeks after implantation (10 rabbits for each interval). For all of animals the right tibia’s implant was control (uncoated) and the left one was experimental (coated with 0.1ml Hyaluro
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