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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
Thu Jul 01 2004
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
NEW RECORD OF SOME BIOLOGICAL ENEMIES OF CITRUS LEAFMINER Phyllocnistis citrella Stainton (Lepidoptera: Gracillaridae) IN IRAQ
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An extensive survey of citrus leaf miner (CLM) , Phyllocnistis citrella Stainton parasites
and predators was conducted during 1998 and 1999 in citrus orchards and nursuries in
Baghdad, Diyala and Wasit .Five eulophid parasites were recorded for the first time on citrus
leaf miner larvae , prepupae and pupae viz. Cirrospilus sp, Pnigalio sp ., Ratzburgiola
incompleta , Tetrasticus sp. and, Neochrysocharis formosa . Parasitism rate was ranged from
15% to 63% Chrysopa carnea , Orius albidipennis , Amblyseius sp . Were observed as
predators on CLM .

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Publication Date
Fri Aug 18 2023
Journal Name
Medicinal Chemistry Research
New tolfenamic acid derivatives with hydrazine-1-carbothioamide and 1,3,4-oxadiazole moieties targeting VEGFR: synthesis, in silico studies, and in vitro anticancer assessment
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Publication Date
Mon Sep 30 2019
Journal Name
College Of Islamic Sciences
The approach of Al-Hafiz Ibn Al-Malqin, in his followings on the Nisaburi ruler, through the book Al-Badr Al-Munir in the graduation of hadiths of the great commentary
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Praise be to God, Lord of the worlds, and peace and blessings be upon our master Muhammad and his family and companions as follows:
   For God Almighty has swapped for every age a group of religious scholars who give news to the narrators, so that they can lie against the Sunnah of the Mustafa, who is among those who memorized Ibn Al-Mulqin, as he followed the ruler in his book Al-Badr Al-Munir in the Hadith of Al-Sharh Al-Kabeer, and our research included two topics, which we explained in the first topic: The sequels in which the teacher's son Al-Malqin disagreed, and we discussed in the second topic: the followings in which Ibn Al-Malqin agreed to rule.
   This research included important results, th

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Publication Date
Thu Oct 29 2020
Journal Name
Indian Journal Of Forensic Medicine &amp; Toxicology
Testing the New Parameters affecting The Outcome of Extracorporeal Shockwave Lithotripsy for Upper Ureteric Stones
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Background: Extracorporeal Shock wave lithotripsy (ESWL) is widely used in treating patients with ureteralstones because it is effective, safe, and noninvasive. Based on factors such as size and the location of stones,there is a significant variation in the overall stone-free rate (SFR).Aim of the study: To evaluate the effect of ureteral wall thickness (UWT), stone attenuation, the time fromfirst attack of pain till first session of ESWL and stone/ rib density on the outcome of SWL in the treatmentof upper ureteral stones (UUS).Patient and methods: A prospective study when 127 patients with radio-opaque UUS ranging from 7 to 20mm and treated by ESWL were included in this study. The effect of (stone/ 12th rib) density by KUB, ureter

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Publication Date
Tue Dec 01 2015
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
NEW SIGHTING OF THE WILD GOAT CAPRA AEGAGRUS (ERXLEBEN, 1777) IN NINEVEH PROVINCE, NORTHERN IRAQ
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    This paper reviews the distribution range of wild goat Capra aegagrus (Erxleben, 1777) in Iraq with new sighting of very small herd of wild goat occur in Alqosh mountain, north of Nineveh province, where wild goat have a little informations on the distribution areas in Iraq according to the Red List of the International Union for Conservation of Nature (IUCN).

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Publication Date
Sun Jul 12 2020
Journal Name
Medico-legal Update
New Record of the Genus Hydrotaea Robineau-Desvoidy, 1830 (Diptera, Muscidae) from Kerbala City, Iraq
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Publication Date
Mon Jan 15 2024
Journal Name
Mammalia
Brandt’s Hedgehog, <i>Paraechinus hypomelas</i> (Brandt, 1836), new to the mammal fauna of Iraq
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Abstract<p>Due to the wide distribution through the Iranian Plateau, especially in its western parts adjacent to Iraq’s northeastern borders, the occurrence of Brandt’s Hedgehog <italic>Paraechinus hypomelas</italic> (Brandt, 1836) was suspected, but no confirmed records were made. In 2021–2023, several sightings were obtained during <italic>in situ</italic> surveys in the Bamo-Khoshk Mountains in the Kurdistan region-northeastern Iraq which confirm the first occurrence of this species in the country.</p>
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Publication Date
Mon Mar 27 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of New B-adrenoceptor Blocking Agent Including 1,3,4 Thiadiazole with Expected Adrenoceptor Blocking Activity
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β-Adrenergic blocking agents, mostly comprising of β-amino alcohols, are of pharmaceutical significance and have received major attention due to their utility in the management of cardiovascular disorders including hypertension, angina pectoris, cardiac arrhythmias and other disorders related to the sympathetic nervous system. Most compounds available for clinical use belong to the aryloxypropanolamine series, which is considered the second generation of β-blocking agents. The present study includes the synthesis of compounds with an N-substituted oxypropanolamine moiety attached to the 1, 3, 4-thiadiazole derivatives. According to this information, eight compounds were synthesized and characterized by IR spectra and elemental m

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Publication Date
Wed Jan 01 2020
Journal Name
Systematic Reviews In Pharmacy
Synthesis of New Ibuprofen Derivatives Containing (Oxothiazolidin-3-yl) Amino Moiety with Expected Biological Activity
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Nonsteroidal anti-inflammatory drugs (NSAIDs) are drugs that help reduce inflammation, which often helps to relieve pain. In this research new ibuprofen oxothiazolidnone derivatives were synthesized from the reaction of Schiff base derivatives of Ibuprofen with mercapto acetic acid VI a-c, to improve the potency and to decrease the drug's potential side effects, a new series of 4-thiazolidinone derivatives of ibuprofen was synthesized VI a-c . The characterizations of the compounds were identified by using FTIR, 1HNMR technique and by measuring the physical properties.

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Some new transition metal complexes of bis (2-methyl furfuraldene)-4,4`-methylene bis (cyclohexylamine) ligand
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New Fe(II),Co(II),Ni(II),Cu(II) and Zn(II) Schiff base complexes which have the molar ratio 2:1 metal to ligand of the general formula [M2( L) X4] (where L=bis(2-methyl furfuraldene)-4-4`-methylene bis(cyclo-hexylamine) ) were prepared by the reaction of the metal salts with the ligand of Schiff base derived from the condensation of 2:1 molar ratio of 2-acetyl furan and 4-4`-methylene bis (cyclohexylamine). The complexes were characterized by elemental analysis using atomic absorption spectrophotometer ,molar conductance measurements, infrared, electronic spectra,and magnetic susceptibility measurement. These studies revealed binuclear omplexes. The metal(II) ion in these complexes have four coordination sites giving the most ex

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