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Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and NICS). Density functional theory (DFT) at B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP were used to compute the magnetic shielding variables. In addition, relevant bases like pyridine, quinoline, and acridine were also studied and compared. The protonation of compound <bold>1</bold> yields a highly symmetric carbocation of three Hückel benzenic rings. Comparing our findings of the studied molecules showed that compound <bold>1</bold> precedes others in <italic>PA</italic>, aromatic isomerization stabilization energy, and basicity. Therefore, the basicity may be enhanced when a conjugate acid gains higher aromatic features than its unprotonated base. Both multidimensional <italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r) <italic>off</italic>‐nucleus magnetic shieldings outperformed electron‐based techniques and can visually monitor changes in aromaticity that occur by protonation. The B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP levels showed no significant differences in detailing isochemical shielding surfaces.</p>
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Publication Date
Fri Jun 16 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Carvone exerts lung anti-inflammatory effect through hampering NF-KB pathway in lipopolysaccharide-induced acute lung injury in mice
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                Background: Acute lung injury (ALI) is among the most serious conditions characterized by an exacerbation of inflammatory response that can result from a persistent lung infection. Carvone is chiral monoterpenoid ketone present in the essential oils of dill, caraway, and spearmint. It shows antioxidant, anti-inflammatory, and antimicrobial effects among others. In this study, the lung anti-inflammatory and protective effects and potential mechanism of action of carvone were investigated in ALI induced by Lipopolysaccharide (LPS).

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Publication Date
Thu Jun 27 2019
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
TWO NEW RECORDS OF THE GENUS APHODIUS ILLIGE, 1798 (COLEOPTERA: APHODIIDAE) IN IRAQTWO NEW RECORDS OF THE GENUS APHODIUS ILLIGE, 1798 (COLEOPTERA: APHODIIDAE) IN IRAQ
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    In this study, the dung beetles Aphodius (Bodilus) ictericus (Laicharting, 1781) and Aphodius (Planolinellus) vittatus Say, 1825 which belongs to the family of Aphodiidae (Order: Coleoptera) are redscribed here as to being found for the first time in Iraq.

 

    The specimens were collected from different regions in the middle of Iraq; the main diagnostic characters and some morphological features of males were drawn and pictured.

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Publication Date
Sun Jan 01 2023
Journal Name
International Journal Of Drug Delivery Technology
Phytochemical Investigation and Pharmacological Activity of Solidago canadensis L. against H1N1 Virus, involving the Separation and Identification of Three New Compounds
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Publication Date
Sun Sep 04 2011
Journal Name
Baghdad Science Journal
Synthesis, characterization and spectroscopic studies on Schiff base complexes of 1-phenyl-2, 3-dimethyl-4-amino-5-oxo-pyrazole with salicylaldehyde with some divalent transition metals
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In this research, the preparation of bidentate Schiff base was carried out via the condensation reaction of both the salicylaldehyde with 1-phenyl-2,3-dimethyl-4-amino-5-oxo-pyrazole to form the ligand (L). The mentioned ligand was used to prepare complexes with transition metal ions Mn(II), Co(II), Ni(II), Cu(II) and Zn(II). The resulting complexes were separated and characterized by FTIR and UV-Vis spectroscopic technique. Elemental analysis for Carbon, Hydrogen and Nitrogen elements, electronic spectra of the ligand and complexes were obtained, and the magnetic susceptibility tests were also achieved to measure the dipole moments. The molar conductivities were also measured and determination of chlorine content in the complexes and

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Publication Date
Mon Jun 30 2014
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Formulation of New Equation to Estimate Productivity Index of Horizontal Wells
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Significant advances in horizontal well drilling technology have been made in recent years. The conventional productivity equations for single phase flowing at steady state conditions have been used and solved using Microsoft Excel for various reservoir properties and different horizontal well lengths.
The deviation between the actual field data, and that obtained by the software based on conventional equations have been adjusted to introduce some parameters inserted in the conventional equation.
The new formula for calculating flow efficiency was derived and applied with the best proposed values of coefficients ψ=0.7 and ω= 1.4. The simulated results fitted the field data.
Various reservoir and field parameters including late

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Publication Date
Mon May 11 2020
Journal Name
Baghdad Science Journal
New Concepts of Fuzzy Local Function: Types of fuzzy local function
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The main idea of this paper is to define other types of a fuzzy local function and study the advantages and differences between them in addition to discussing some definitions of finding new fuzzy topologies. Also in this research, a new type of fuzzy closure has been defined, where the relation between the new type and different types of fuzzy local function has been studied

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Publication Date
Thu Jul 01 2010
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
FOUR NEW SPECIES OF THRIPS (THYSANOPTERA: THRIPIDAE) FROM MIDDLE OF IRAQ
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Four new species of Thrips (Thripidae) Chirothrips imperatus sp. nov.; Frankliniella megacephala sp. nov.; Retithrips bagdadensis sp. nov; Taeniothrips tigridis sp. Nov.; from middle of Iraq, are described and illustrated with their hosts.

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Publication Date
Thu Jul 01 1999
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
Hymenopterous parasites of cockroaches in Iraq with description of new species
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An attempt was made to determine the insect parasites of cockroaches in Iraq. As a result of this survey three species of Hymenoptera representing two separate families, which have been reared from ootheca of cockroaches were recovered. These were: Evania dimidiata Fabricius, Evania appendigaster (Linnaeus) (Evaniidae) and Anastatus longicornis sp. n. (Eupelmidae) which described here as a new species from Iraq.

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Publication Date
Tue Dec 01 2009
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
NEW RECORD OF THRIPS SPECIES (THYSANOPTERA: THRIPIDAE) FROM MIDDLE OF IRAQ
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Nineteen thrips species recorded in center of Iraq during 1999-2001, four of them was recorded by El-Haidari & Daoud, 1967; Thrips tabaci Lindeman, Retithrips syriacus (Mayet), Parascolothrips prieseri Mound, Anaphthrips sudanensis Trybom. Fifteen species are recorded for the first time in Iraq, Thrips meridionalis (Priesner), Microcephalothrips abdominals (Crawford), Scolothrips pallidus (Beach), Scolothrips sexmaculatus (Pergande), Scritothrips mangiferae Priesner, Frankliniella schultzie Trybom, Frankliniella unicolor Morgan, Frankliniella Tritici Bagnall, Retithrips aegypticus Marchal, Retithrips javanicus

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Publication Date
Wed Jan 01 2020
Journal Name
2nd International Conference On Materials Engineering &amp; Science (iconmeas 2019)
New application of pervaporation to enhance the conversion of consecutive reaction
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This study investigates consecutive reaction assisted by pervaporation for the first time. It studies the saponification of diethyladipate DA with sodium hydroxide NaOH solution synchronous with separating ethanol from the reaction mixture through an aqueous – organic membrane. The effect of time on some variables such as: permeated ethanol concentration EtOH wt%, separation factor (α), concentration of NaOH solution CB in the reaction medium and the conversion of DA to monoethyladipate (the intermediate product) was studied. It was shown that EtOH wt% and the conversion increased with increasing time unlike CB but (α) showed the existence of maximum value during the time of experiment. The process of reaction assisted by pervaporation

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