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...

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Autores principales: Tkachenko, Nikolay V., Rublev, Pavel, Boldyrev, Alexander I., Lehn, Jean-Marie
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
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.
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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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