AUTHOR=Tkachenko Nikolay V. , Rublev Pavel , Boldyrev Alexander I. , Lehn Jean-Marie 

TITLE=Superalkali Coated Rydberg Molecules

JOURNAL=Frontiers in Chemistry

VOLUME=10

YEAR=2022

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2022.880804

DOI=10.3389/fchem.2022.880804

ISSN=2296-2646

ABSTRACT=<p>A series of complexes of Na, K, NH<sub>4</sub>, and H<sub>3</sub>O with [bpy.bpy.bpy]cryptand, [2.2.2]cryptand, and spherical cryptand were investigated <italic>via</italic> 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.</p>