Fiche publication
Date publication
janvier 2022
Journal
Frontiers in chemistry
Auteurs
Membres identifiés du Cancéropôle Est :
Pr LEHN Jean-Marie
Tous les auteurs :
Tkachenko NV, Rublev P, Boldyrev AI, Lehn JM
Lien Pubmed
Résumé
A series of complexes of Na, K, NH, and HO with [bpy.bpy.bpy]cryptand, [2.2.2]cryptand, and spherical cryptand were investigated 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.
Mots clés
Rydberg molecules, cryptands, cryptatium, ionization potential (IP), superalkalis
Référence
Front Chem. 2022 ;10:880804
