Host‐Guest Complexes of Dodeka(ethylene)octamine: Prediction of Ion Selectivity by Quantum Chemical Calculations IX

Abstract

In this contribution we investigated the ion complexation of Bühl's cryptand, dodeka(ethylene)octamine by quantum chemical methods (B3LYP/LANL2DZp). This cryptand is an isomer of a well‐known Lehn‐type cryptand [TriPip222]. The ion selectivity was determined based on the energetic criteria derived by model reactions starting from solvated metal ions and empty dodeka(ethylene)octamine, and by comparing the M–N bond length in [M ⊂ dodeka(ethylene)octamine]m+ and [M(NH3)6]m+. We calculated that Bühl's cryptand will complex best Na+ followed by Li+ as alkaline cations and Ca2+ followed by Mg2+ as alkaline earth metal ions. Based on this data we conclude that Bühl's cryptand offers a smaller cavity to nest ions than the Lehn‐type [TriPip222].

Selective Noble Gas Inclusion in Pentagon-Dodecahedral X20-Cages

“…Therefore, approaching this field by applying computational chemistry can give a wider picture on the capability and tendency of dodecahedrane molecules as hosts for small molecules [18,19]. The resulting supramolecular structures reminds one of the wellknown hydrogen model according to Niels Bohr with one proton (here noble gas atom) in the center and a shell around.…”

“…The GAUSSIAN suite of programs was used with the input templates provided in Table S5 ESI [35]. Non-covalent interactions (NCI) [36] taking place between the dodecahedrane cage hosts and the noble gases were investigated using the Multiwfn Therefore, approaching this field by applying computational chemistry can give a wider picture on the capability and tendency of dodecahedrane molecules as hosts for small molecules [18,19]. The resulting supramolecular structures reminds one of the well-known hydrogen model according to Niels Bohr with one proton (here noble gas atom) in the center and a shell around.…”

Host-Guest Complexes of Two Isomeric 2,2’-Bioxazole Based {2}-Lehn-Type Cryptands. Prediction of Ion Selectivity by Quantum Chemical Calculations. Part XIV

“…As we have already proven in an earlier contribution, direct comparison of properties relating to isomeric cryptands is fraught with uncertainty and does not necessarily lead to definitive results. [23] Geometric properties and structural changes according to the guest metal cation of the investigated cryptands 1 and 2 are shown in Table 2 onic radii R: taken from ref. [22] ; d(M-N NH3 ): taken from ref.…”