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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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Tue Apr 02 2024
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Thu Dec 01 2011
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Proceedings Of 2011 International Conference On Computer Science And Network Technology
A new proposed handoff scheme for mobile communication systems
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There are many studies dealt with handoff management in mobile communication systems and some of these studies presented handoff schemes to manage this important process in cellular network. All previous schemes used relative signal strength (RSS) measurements. In this work, a new proposed handoff scheme had been presented depending not only on the RSS measurements but also used the threshold distance and neighboring BSS power margins in order to improve the handoff management process. We submitted here a threshold RSS as a condition to make a handoff when a mobile station moves from one cell to another this at first, then we submitted also a specified margin between the current received signal and the ongoing BS's received signal must be s

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Mon Jul 01 2013
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Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
ZOOPHTHORA PHYTONOMI (ZYGOMYCETES: ENTOMOPHTHORACEAE) A NEW RECORD IN IRAQ
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    Morphological and phonological studies of fungal pathogen infecting alfalfa weevil Hypera postica (Gyllenhal) indicating that infection has been shown to develop along two distinct physiological lines, each culminating in the production of either conidial or resting spores, in host cadavers which are morphologically distinct. The percent of infection and epizootic development appeared to be dependent on host density. Farther evidence to entail proper correlation between conidia and resting spores suggest that these two forms of spores are stages in the development of one pathogen.

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Publication Date
Tue Dec 15 2020
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Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees20
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Publication Date
Thu Feb 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Developing the investment budgeting through evaluation of investment projects
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Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
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This research includes a detaile description of new species Rhyncomya irakensis sp. nov.
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Localities distribution, host plants and data of collection were recorded.

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