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Host‐Guest Complexes of Dodeka(ethylene)octamine: Prediction of Ion Selectivity by Quantum Chemical Calculations IX
Author(s) -
Puchta Ralph,
Walther Daniel,
März Matthias,
Begel Svetlana,
van Eldik Rudi
Publication year - 2019
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201800448
Subject(s) - cryptand , chemistry , selectivity , ion , ethylene , quantum chemical , metal , metal ions in aqueous solution , inorganic chemistry , molecule , organic chemistry , catalysis
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 (NH 3 ) 6 ] m + . We calculated that Bühl's cryptand will complex best Na + followed by Li + as alkaline cations and Ca 2+ followed by Mg 2+ 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].