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

Puchta R, Walther D, März M, Begel S, van Eldik R (2019)

Publication Type: Journal article

Publication year: 2019

Journal

Zeitschrift für Anorganische und Allgemeine Chemie Wiley

Book Volume: 645

Pages Range: 701-705

Journal Issue: 10

DOI: 10.1002/zaac.201800448

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].

Authors with CRIS profile

Ralph Puchta Lehrstuhl für Anorganische und Metallorganische Chemie Svetlana Begel Lehrstuhl für Anorganische und Metallorganische Chemie Rudi van Eldik Naturwissenschaftliche Fakultät

How to cite

APA:

Puchta, R., Walther, D., März, M., Begel, S., & van Eldik, R. (2019). Host-Guest Complexes of Dodeka(ethylene)octamine: Prediction of Ion Selectivity by Quantum Chemical Calculations IX. Zeitschrift für Anorganische und Allgemeine Chemie, 645(10), 701-705. https://dx.doi.org/10.1002/zaac.201800448

MLA:

Puchta, Ralph, et al. "Host-Guest Complexes of Dodeka(ethylene)octamine: Prediction of Ion Selectivity by Quantum Chemical Calculations IX." Zeitschrift für Anorganische und Allgemeine Chemie 645.10 (2019): 701-705.

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