Superalkali Coated Rydberg Molecules
A series of complexes of Na, K, NH(4), and H(3)O with [bpy.bpy.bpy]cryptand, [2.2.2]cryptand, and spherical cryptand were investigated via DFT and ab initio methods. We found that by coating Rydberg molecules with the “organic skin” one could further decrease their ionization potential energy, reach...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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Frontiers Media S.A.
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9043523/ https://www.ncbi.nlm.nih.gov/pubmed/35494656 http://dx.doi.org/10.3389/fchem.2022.880804 |
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author | Tkachenko, Nikolay V. Rublev, Pavel Boldyrev, Alexander I. Lehn, Jean-Marie |
author_facet | Tkachenko, Nikolay V. Rublev, Pavel Boldyrev, Alexander I. Lehn, Jean-Marie |
author_sort | Tkachenko, Nikolay V. |
collection | PubMed |
description | A series of complexes of Na, K, NH(4), and H(3)O with [bpy.bpy.bpy]cryptand, [2.2.2]cryptand, and spherical cryptand were investigated via DFT and ab initio methods. We found that by coating Rydberg molecules with the “organic skin” one could further decrease their ionization potential energy, reaching the values of ∼1.5 eV and a new low record of 1.3 eV. The neutral cryptand complexes in this sense possess a weakly bounded electron and may be considered as very strong reducing agents. Moreover, the presence of an organic cage increases the thermodynamic stability of Rydberg molecules making them stable toward the proton detachment. |
format | Online Article Text |
id | pubmed-9043523 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Frontiers Media S.A. |
record_format | MEDLINE/PubMed |
spelling | pubmed-90435232022-04-28 Superalkali Coated Rydberg Molecules Tkachenko, Nikolay V. Rublev, Pavel Boldyrev, Alexander I. Lehn, Jean-Marie Front Chem Chemistry A series of complexes of Na, K, NH(4), and H(3)O with [bpy.bpy.bpy]cryptand, [2.2.2]cryptand, and spherical cryptand were investigated via DFT and ab initio methods. We found that by coating Rydberg molecules with the “organic skin” one could further decrease their ionization potential energy, reaching the values of ∼1.5 eV and a new low record of 1.3 eV. The neutral cryptand complexes in this sense possess a weakly bounded electron and may be considered as very strong reducing agents. Moreover, the presence of an organic cage increases the thermodynamic stability of Rydberg molecules making them stable toward the proton detachment. Frontiers Media S.A. 2022-04-13 /pmc/articles/PMC9043523/ /pubmed/35494656 http://dx.doi.org/10.3389/fchem.2022.880804 Text en Copyright © 2022 Tkachenko, Rublev, Boldyrev and Lehn. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. |
spellingShingle | Chemistry Tkachenko, Nikolay V. Rublev, Pavel Boldyrev, Alexander I. Lehn, Jean-Marie Superalkali Coated Rydberg Molecules |
title | Superalkali Coated Rydberg Molecules |
title_full | Superalkali Coated Rydberg Molecules |
title_fullStr | Superalkali Coated Rydberg Molecules |
title_full_unstemmed | Superalkali Coated Rydberg Molecules |
title_short | Superalkali Coated Rydberg Molecules |
title_sort | superalkali coated rydberg molecules |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9043523/ https://www.ncbi.nlm.nih.gov/pubmed/35494656 http://dx.doi.org/10.3389/fchem.2022.880804 |
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