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Excited-State Aromaticity Reversals in Naphthalene and Anthracene
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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.

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Publication Date
Fri Jul 28 2023
Journal Name
The Journal Of Physical Chemistry A
Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs a

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Publication Date
Sun Jun 02 2013
Journal Name
Baghdad Science Journal
Measurement Radon Concentration in Imported and Local Wood Using Solid State Nuclear Track Detectors
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Abstract: The aim of the present work is to measure radon concentration in wood. Solid state nuclear track detectors of type CR – 39 was used as measurement device. Eight different samples of imported and local wood were collected from markets. Samples were grinded, dried in order to measure radon concentrations in it. Cylindrical diffusion tube was used as detection technique. Results show that the higher concentration was in Iraqi sample 1 which recorded (14.02 ± 0.9) Bq / m3, while the less was in Emirates Sample which recorded (5.35 ± 1.2) Bq / m3. From the present work, all wood samples were with lowest concentrations of radon gas than other building materials.

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Publication Date
Tue Feb 05 2019
Journal Name
Journal Of The College Of Education For Women
System of governance and administration in the state of the Ottoman Algeria (1518-1830)
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Algeria is one of the states that are important to the Ottoman state, because of its geographic location is important to the Mediterranean Sea, as well as the economic resources of the nature of its soil geography and climate,diverse, making it the focus of attention of the Ottomans, along with the van, which has increased the interest of the Ottomans in Algeriais the fall Andalusat the hands of the Spaniardsin1492, and force the Muslims to get out of them, and did not Only Europeans do it, butrushed to the prosecution of Muslims tothe coast of North Africa and seizing control of manyofits ports and cities, prompting the Ottoman state to go forth and back to the barn Muslims,Especially after hehad appealed to the Arabs of the Ottoman sta

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Publication Date
Thu Jun 01 2023
Journal Name
مجلة كلية الاداب | جامعة بغداد
Thematic characteristics of modern vocabulary of state correspondence in Russian
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Publication Date
Tue Sep 08 2020
Journal Name
Baghdad Science Journal
EX-SITU Characterization of Luffa aegyptaica in Lagos State, Nigeria
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Luffa aegyptiaca is a plant of multi-purpose importance whose usefulness cuts across virtually all areas of life. This study has characterized L. aegyptiaca in Lagos state and determined the mineral, proximate, phytochemical as well as the heavy metal accumulation potential. Samples were collected from the 20 Local Government Areas (LGAs) in Lagos state at 2 samples per location.   Genetic similarity and intra-specific variation in 40 samples of L. aegyptiaca were determined using 3 Random Amplified Polymorphic DNA (RAPD) primers which yielded a total of 42 markers of which 25 was polymorphic. The maximum number of bands (14) was produced by OPC4 while the minimum (7) were produced by OPAF20. Percenta

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Publication Date
Thu May 18 2023
Journal Name
Journal Of Engineering
Evaluating the Crop Coefficient for Cherries Plants in Michigan State
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Crop coefficient for cherries was evaluated by measure the water consumption in Michigan State to find its variation with time as the plant growth. Crop coefficients value (Kc) for cherries were predicated by Michigan State University (MSU) and also by Food and Agriculture Organization (FAO) according to consume of water through the season. In this paper crop coefficients for cherries are modified accordingly to the actual measurements of soil moisture content. Actual evapotranspiration (consumptive use) were measured by the soil moisture readings using Time Domain Reflectometers (TDR), and compared with the actual potential evapotranspiration that calculated by using modified Penman-Monteith equation which depends on metrological statio

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Publication Date
Sun Jan 01 2023
Journal Name
Iraqi Journal Of Hematology
Evaluation of angiopoietin-2 level in patients with multiple myeloma at presentation and in remission state
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The study aimed to assess the level of ANG‑2 in MM patients at diagnosis and in remission state and elaborate on its correlation with interleukin‑6 (IL‑6) and beta‑2 microglobulin (B2M) levels. Sixty MM patients; 20 newly diagnosed (ND), and 40 patients in remission were included. Twenty healthy individuals were included as a control group. Plasma levels of ANG‑2, B2M, and IL‑6 were tested by enzyme‑lin ked immunosorbent assay. There are significant statistical differences between ND patients and those in remission in hemoglobin, neutrophil count, blood urea, serum creatinine, glomerular filtration rate, B2M, IL6, and ANG‑2 (P = 0.001, 0.033, 0.005, 0.001, 0.001, 0.001, 0.004, and 0.001, respectively). ANG‑2 showed signifi

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Publication Date
Tue Oct 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Market knowledge And its role in achieving Competitive advantage Applied research in Iraqi Cement state company))
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The current research dealt with a vital subject contributing In success Iraqi Industrial Companies general and Iraqi Cement state company A market knowledge, It is one of the most important industrial companies that Which serve to fill the local market need Of cement without resorting to import, The problem of research was limited understanding of the importance of the role played market knowledge of the tendencies and desires of competitors, This in turn affects the company's ability to achieve competitive advantages,The research aims to know the extent of adoption Iraqi Cement state company Concept  market knowledge And employment achieving Competitive advantage By removing them (Cost, and quality, and del

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Publication Date
Mon Feb 24 2020
Journal Name
Sustainability
State-of-the Art-Powerhouse, Dam Structure, and Turbine Operation and Vibrations
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Dam and powerhouse operation sustainability is a major concern from the hydraulic engineering perspective. Powerhouse operation is one of the main sources of vibrations in the dam structure and hydropower plant; thus, the evaluation of turbine performance at different water pressures is important for determining the sustainability of the dam body. Draft tube turbines run under high pressure and suffer from connection problems, such as vibrations and pressure fluctuation. Reducing the pressure fluctuation and minimizing the principal stress caused by undesired components of water in the draft tube turbine are ongoing problems that must be resolved. Here, we conducted a comprehensive review of studies performed on dams, powerhouses, a

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Publication Date
Thu May 04 2023
Journal Name
Biomedicine
Relationship between cathepsin K and total oxidative state in diabetes mellitus female patients with osteoporosis in Iraq
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Introduction and Aim: Diabetes mellitus patients almost always struggle with a metabolic condition known as chronic hyperglycemia. According to the World Health Organization, osteoporosis is a progressive systemic skeletal disorder that is characterized by decreasing bone mass and microstructural breakdown of bone tissue that increases susceptibility to fracture and increased risk of breaking a bone. Here, we aimed to compare the levels of CatK and total oxidative state in patients with diabetes and osteoporosis among the female Iraqi population and study the possible relationship between them.   Materials and Methods: This study included 40 females with diabetes (Group G1), 40 with diabetes and osteoporosis (Group G2) and 40 norma

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