Tkachenko Nikolay V, Rublev Pavel, Boldyrev Alexander I, Lehn Jean-Marie
Department of Chemistry and Biochemistry, Utah State University, Logan, UT, United States.
Laboratoire de Chimie Supramoléculaire, Institut de Science et d'Ingénierie, Supramoléculaires Université de Strasbourg, Strasbourg, France.
Front Chem. 2022 Apr 13;10:880804. doi: 10.3389/fchem.2022.880804. eCollection 2022.
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.
采用密度泛函理论（DFT）和从头算方法研究了一系列钠、钾、铵和水与 [bpy.bpy.bpy] 穴醚、[2.2.2] 穴醚和球形穴醚形成的配合物。我们发现，通过用“有机外皮”包裹里德堡分子，可以进一步降低它们的电离势能，达到约1.5电子伏特的值，并创造了1.3电子伏特的新低记录。从这个意义上说，中性穴醚配合物拥有一个弱束缚电子，可以被视为非常强的还原剂。此外，有机笼的存在增加了里德堡分子的热力学稳定性，使其对质子脱离具有稳定性。
