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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 allow for the recording of magnetic shielding from the bent ring levels of [n]pCPs, while CGs provide tubular magnetic shielding scan (TMSS) maps detailing the magnetic shielding from a cylindrical region above and below the ring frame. Our findings suggest that smaller [n]pCPs with n < 6 exhibit deviations in the magnetic shielding above and below the ring, indicating a broken electron delocalization under the ring. In contrast, larger [n]pCPs tend to behave similarly to benzene in terms of magnetic shielding. Moreover, we found that shorter polymethylene chains of [n]pCPs exhibit significantly higher magnetic shielding interactions with the ring. Both of the above techniques offer new and promising tools for characterizing nonplanar aromatic compounds, thereby contributing to a deeper understanding of their magnetic and electronic properties.

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of New Cyclic Amines-Linked Metronidazole Derivatives as Possible Prodrugs
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         Certain cyclic amine derivatives of metronidazole via acetate spacer were prepared. Cyclic amines used are piperidine and piperazine to improve the physicochemical properties and reduce some of metronidazole side effects. This is believed to be done by modification of its structural features to get prodrugs with improved properties over that of metronidazole. The present work includes esterification of metronidazole with choroacetic acid, N-alkylation of the cyclic amines by the halogenated ester and characterization of their structures by spectral(UV and IR) and elemental(CHN)analysis.The melting points, degree of solubilities and partition coefficients were also determined. Both metronid

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Publication Date
Sun Dec 25 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization of New Isatin-Ibuprofen Derivatives with Expected Biological Activity
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Ibuprofen is one of the most important members of NSAIDs, named aryl propionic acid derivative. Isatin (1H-indole-2,3-dione) is an important molecule of heterocyclic compounds that have many biological activities. This work illustrates the synthesis of new ibuprofen-isatin derivatives by connecting ibuprofen hydrazide with different isatin derivatives by a condensation reaction, followed by characterization by fourier-transform infrared spectroscopy (FTIR) and proton nuclear magnetic resonance (1H-NMR) spectroscopy. The anti-inflammatory activity was evaluated by using the egg-white induce edema method for all the synthesized compounds (5-8), the compounds 5 and 6 showed better anti-inflammatory activity than ibuprofen as a standard

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Publication Date
Sun Dec 25 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization of New Isatin-Ibuprofen Derivatives with Expected Biological Activity
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Ibuprofen is one of the most important members of NSAIDs, named aryl propionic acid derivative. Isatin (1H-indole-2,3-dione) is an important molecule of heterocyclic compounds that have many biological activities. This work illustrates the synthesis of new ibuprofen-isatin derivatives by connecting ibuprofen hydrazide with different isatin derivatives by a condensation reaction, followed by characterization by fourier-transform infrared spectroscopy (FTIR) and proton nuclear magnetic resonance (1H-NMR) spectroscopy. The anti-inflammatory activity was evaluated by using the egg-white induce edema method for all the synthesized compounds (5-8), the compounds 5 and 6 showed better anti-inflammatory activity than ibuprofen as a standard compoun

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Publication Date
Wed Nov 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
New Record with Revision of Nomiinae Bees (Hymenoptera: Halictidae) in Iraq
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Abstract<p>In this study the Sub family of Nomiinae Robertson,1904 (Hyminoptera: Halictidae) was revised There were five species registered in our investigation: <italic>Pseudapis edentata</italic>(Morawitz,1876), <italic>P. nilotica</italic> (Smith,1976), <italic>Nomiapes bispinosa</italic> (Bulle,1832), <italic>N. diversipes</italic> (Latreille,1806), <italic>N. fugax</italic> (Morawitz1877); the last species is newly recorded in Iraq. A Key to identify the genera and species was designed according to the important morphological characters; as well, a brief description of the new record species is provided.</p>
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Publication Date
Thu Nov 21 2019
Journal Name
Journal Of Engineering
Thermal Buckling of Angle-Ply Laminated Plates Using New Displacement Function
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ABSTRACT

Critical buckling temperature of angle-ply laminated plate is developed using a higher-order displacement field. This displacement field used by Mantari et al based on a constant ‘‘m’’, which is determined to give results closest to the three dimensions elasticity (3-D) theory. Equations of motion based on higher-order theory angle ply plates are derived through Hamilton, s principle, and solved using Navier-type solution to obtain critical buckling temperature for simply supported laminated plates. Changing (α2/ α1) ratios, number of layers, aspect ratios, E1/E2 ratios for thick and thin plates and their effect on thermal

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Publication Date
Tue Dec 20 2022
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
NEW RECORDS OF FREE-LIVING PROTOZOA (SARCODINA) FROM BAGHDAD CITY, IRAQ
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Studies in Iraq that concerned identification of free-living Protozoa (sarcodina) are scarce; so the current study deals with these protozoan communities inhabiting the Tigris River in Baghdad City. Sampling collection stations have been selected at each of AL-Gheraiˈat and AL-Adhamiyah area adjacent to the river. Monthly intervals sampling with three samples were collected from each station from June to September 2020. Total of 23 sarcodina taxa were listed, out of them 5 taxa were new record to the Tigris River in Baghdad: Difflugia urceolata Carter, 1864 (Arcellinida, Difflugiidae), Heleopera perapetricola Leidy, 1879 (Arcellinida, Heleoperidae), Rhaphidiophrys pallida F.E. Schulze, 1874 (Centrohelida, Raphidiophridae), Saccamoeba sp

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Publication Date
Tue Oct 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Analysis of the causal relationship between the gross fixed capital formation and gross domestic product for the agricultural sector for the period 1980 -2010
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Despite Iraq's possession of the energies material, human and agricultural resources and great economic but that contribution of the agricultural sector in the total gross fixed capital formation and gross domestic product in the Iraqi economy remained low and declining continuously since the nineties of the last century, as well as the inability of agricultural production to meet the country's needs of food . The food gap increased strategic food crops until it reached 1049 thousand tons in 2010. On this basis, there is a need to study and analysis the behavior of the function of  gross fixed capital format

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Publication Date
Wed Jun 09 2021
Journal Name
Annals Of The Romanian Society For Cell Biology
The Effect of Brassinolide Application in the Anatomical and Physiological Characteristics of the Vegetative Parts of a Species from the Genous of Brassciaaleraceacabbage …
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The current study included details of the anatomical characteristics of vegetative parts including the root, stem, leaf in cultivated Iraq for the species Brassciaaleraceacabbage, where the study dealt with the stomatal index and the rate of both the length and width of the stomatal complex and the thickness of the periderm, the tissue, cortex, vascular cylinder and pith. The parts were taken and measured after the plant was treated with brassinolide and the treated species with brassinolide and non-treated were measured and the study showed that there was a clear variation in the properties above.

Publication Date
Fri Dec 01 2023
Journal Name
Iraqi Journal Of Physics
Study of the Symmetry Energy and the Nuclear Equation of State for 13O -13B and 13N-13C Mirror Nuclei
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In parallel with the shell model using the harmonic oscillator's single-particle wave functions, the Hartree-Fock approximation was also used to calculate the neutron skin thickness, the mirror charge radii, and the differences in proton radii for 13O-13B and 13N-13C mirror nuclei. The calculations were done for both mirror nuclei in the psdpn model space. Depending on the type of potential used, the calculated values of skin thickness are affected. The symmetry energy and the symmetry energy's slope at nuclear saturation density were also determined, and the ratio of the density to the saturation density of nuclear matter and the symmetry energy has a nearly linear correlation. The mirror ener

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Publication Date
Sun Jan 08 2023
Journal Name
Journal Of Planner And Development
Statistical Evaluation of the Planning Process and Scheduling Management for Irrigation and Drainage Projects in the Republic of Iraq
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The Research aims to investigate into reality in terms of planning and scheduling management process for sake the implementation and maintenance of irrigation and drainage projects in the Republic of Iraq, with an indication of the most important obstacles that impede the planning and scheduling management process for these projects and ways of addressing them and minimizing their effects.                                                  For the purpose of achieving the goal of the research, a sci

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