Predicting a New Δ-Proton Sponge-Base of 4,12-Dihydrogen-4,8,12-triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism.
Autor: | Al-Yassiri MAH; Department of Chemistry - College of Science, University of Baghdad, Al-Jadirya, Baghdad, Iraq., Puchta R; Inorganic Chemistry, Department of Chemistry and Pharmacy, University of Erlangen - Nuremberg, Egerlandstr. 1, 91058, Erlangen, Germany.; Computer Chemistry Center, Department of Chemistry and Pharmacy, University of Erlangen - Nuremberg, Nägelsbachstr. 25, 91052, Erlangen, Germany.; Central Institute for Scientific Computing (ZISC), University of Erlangen - Nuremberg, Martensstr. 5a, 91058, Erlangen, Germany.; Fakultät Angewandte Mathematik, Physik und Allgemeinwissenschaften, Technische Hochschule Nürnberg Georg Simon Ohm, Keßlerplatz 12, 90489, Nürnberg, Germany. |
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Jazyk: | angličtina |
Zdroj: | Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2023 Aug 15; Vol. 24 (16), pp. e202200688. Date of Electronic Publication: 2023 Jun 27. |
DOI: | 10.1002/cphc.202200688 |
Abstrakt: | Herein, we report designing a new Δ (delta-shaped) proton sponge base of 4,12-dihydrogen-4,8,12-triazatriangulene (compound 1) and calculating its proton affinity (PA), aromatic stabilization, natural bond orbital (NBO), electron density ρ(r), Laplacian of electron density ∇ 2 ρ(r), (2D-3D) multidimensional off-nucleus magnetic shielding (σ (© 2023 The Authors. ChemPhysChem published by Wiley-VCH GmbH.) |
Databáze: | MEDLINE |
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