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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 Mar 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of Schiff Base Folic Acid Based Ligand and Its Complexes
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       D-mannose sugar was used to prepare [benzoic acid 6-formyl-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl ester] (compound A). The condensation reaction of folic acid with (compound A) resulted in the formation of new ligand [L]. These compounds were characterized by elemental analysis CHN, atomic absorption A.A, (FT-I.R.), (U.V.-Vis), TLC, E.S. mass (for electrospray), molar conductance, and melting point. The new tetradentate ligand [L], reacted with two moles of some selected metal ions and two moles of (2-aminophenol), (metal : ligand : 2-aminophenol) at reflux in water medium to give a series of  new complexes of the general formula K2[M2(L)(HA)2]  where M= Co(II), Ni(II), Cu(II) an

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Publication Date
Fri Apr 01 2005
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Synthesis and Characterization of Schiff Base Folic Acid Based Ligand and Its Complexes
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D-mannose sugar was used to prepare [benzoic acid 6-formyl-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl ester] (compound A). The condensation reaction of folic acid with (compound A) resulted in the formation of new ligand [L]. These compounds were characterized by elemental analysis CHN, atomic absorption A.A, (FT-I.R.), (U.V.-Vis), TLC, E.S. mass (for electrospray), molar conductance, and melting point. The new tetradentate ligand [L], reacted with two moles of some selected metal ions and two moles of (2-aminophenol), (metal : ligand : 2-aminophenol) at reflux in water medium to give a series of new complexes of the general formula K2[M2(L)(HA)2] where M= Co(II), Ni(II), Cu(II) and Cd(II). These complexes were characterized by elem

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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Physics: Conference Series
Mixed Ligand Complexes of Schiff Base and Nicotinamide: Synthesis, Characterization and Antimicrobial Activities
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A new Schiff base of HL has been synthesized from amoxicillin drug and 4- Chlorobenzophenone. Cr (III), Fe (III), Co (II), Ni (II), Cu (II), Cd (II) and Hg (II) mixed ligands complexes of Schiff base and Nicotinamide. Diagnosis of synthesis ligand and its complexes are done by 1HNMR, 13CNMR and thermal analysis for HL ligand, FTIR, UV-visible, molar conductance, CHN analysis, magnetic susceptility and atomic absorption. Octahedral geometries have been suggested for all complexes. All compounds under study were tested antimicrobial activity against four type of bacteria such as Pseudomonas aeruginosa, Escherichia coli, Staphylococcus aureus Bacillis subtilis in nutrient agar.

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Publication Date
Thu Mar 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Synthesis and Characterization of Schiff Base Folic Acid Based Ligand and Its Complexes
...Show More Authors

D-mannose sugar was used to prepare [benzoic acid 6-formyl-2, 2-dimethyl-tetrahydrofuro [3, 4-d][1, 3] dioxol-4-yl ester](compound A). The condensation reaction of folic acid with (compound A) resulted in the formation of new ligand [L]. These compounds were characterized by elemental analysis CHN, atomic absorption AA,(FT-IR),(UV-Vis), TLC, ES mass (for electrospray), molar conductance, and melting point. The new tetradentate ligand [L], reacted with two moles of some selected metal ions and two moles of (2-aminophenol),(metal: ligand: 2-aminophenol) at reflux in water medium to give a series of new complexes of the general formula K2 [M2 (L)(HA) 2] where M= Co (II), Ni (II), Cu (II) and Cd (II). These complexes were characterized by eleme

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Publication Date
Sun Jun 20 2021
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
SPERGULARIA IRAQENSIS (CARYOPHYLLACEAE), A NEW SPECIES FROM IRAQ
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Spergularia iraqensis sp. nov. is described as a new species from Iraq. This species has been collected from Diyala Province in the central east of Iraq; it is closely related to Spergularia rubra (L.) J. Presl & C. Presl, 1819 and Spergularia bocconei (Scheele) Graebn., 1919.
The distinguishing of the morphological characteristics of the new species alongside the two similar species are discussed with photographs, and an identification key is given for Spergularia iraqensis and other closely related species.

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Publication Date
Fri Sep 25 2020
Journal Name
Open Access Macedonian Journal Of Medical Sciences
Tuberculosis versus COVID-19 Mortality: A New Evidence
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BACKGROUND: Coronavirus current pandemic (COVID-19) is the striking subject worldwide hitting countries in an unexplained non-universal pattern. Bacillus Calmette–Guérin (BCG) vaccine was an adopted recent justification depending on its non-specific immune activation properties. Still the problem of post-vaccine short duration of protection needs to be solved. The same protective mechanism was identified in active or latent tuberculosis (TB). For each single patient of active TB, there are about nine cases of asymptomatic latent TB apparently normal individuals living within the community without restrictions carrying benefits of immune activation and involved in re-infection cycles in an excellent example of repeated immunity tr

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Publication Date
Wed Jan 20 2021
Journal Name
Plant Archives
New Irrigation Techniques for Precision Agriculture: A Review
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Precision irrigation applications are used to optimize the use of water resources, by controlling plant water requirements through using different systems according to soil moisture and plant growth periods. In precision irrigation, different rates of irrigation water are applied to different places of the land in comparison with traditional irrigation methods. Thus the cost of irrigation water is reduced. As a result of the fact that precise irrigation can be used and applied in all irrigation systems, it spreads rapidly in all irrigation systems. The purpose of the Precision Agriculture Technology System (precision irrigation) , is to apply the required level of irrigation according to agricultural inputs to the specified location , by us

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Publication Date
Sun Mar 29 2020
Journal Name
International Journal Of Simulation: Systems, Science &amp; Technology
A New Compact Microstrip Antenna for WSN Applications
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Publication Date
Thu Mar 01 2012
Journal Name
International Journal Of Innovative Computing, Information And Control
ITTP: A new transport protocol for VoIP applications
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Publication Date
Wed Feb 19 2020
Journal Name
International Journal Of Innovation, Creativity And Change
Secure Image Steganography Through Multilevel Security
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The concealment of data has emerged as an area of deep and wide interest in research that endeavours to conceal data in a covert and stealth manner, to avoid detection through the embedment of the secret data into cover images that appear inconspicuous. These cover images may be in the format of images or videos used for concealment of the messages, yet still retaining the quality visually. Over the past ten years, there have been numerous researches on varying steganographic methods related to images, that emphasised on payload and the quality of the image. Nevertheless, a compromise exists between the two indicators and to mediate a more favourable reconciliation for this duo is a daunting and problematic task. Additionally, the current

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