Host-guest complexes of the Beer-Can-cryptand: prediction of ion selectivity by quantum chemical calculations XI

Puchta R, Ćoćić D, Michel M, van Eldik R (2019)

Publication Type: Journal article

Publication year: 2019

Journal

Journal of Coordination Chemistry Taylor & Francis

DOI: 10.1080/00958972.2019.1636975

Abstract

Based on DFT calculations (B3LYP/LANL2DZp) and the application of model equations, as well as a comparison of M-N-donor length with an unstrained reference ([M(solvent)6]n+), the selectivity of the alkali and alkaline earth cations (Li+–Cs+ and Be2+–Ba2+) for the recently synthesized cryptand bis-triazacyclononane tris-pyridyl N9-azacryptand (Beer-Can) was investigated. The host can bind the alkali cation K+ best, followed by the alkaline earth cations Ca2+ and Sr2+, and by Na+ and Ba2+. This selectivity pattern is identical to the selectivity of the Lehn-type cryptand [phen.phen.phen], which suggests a similar cavity size. The good flexibility of the Beer-Can is provided by the aza-crown-like top and bottom of the “can,” and the pyridines on the “can-wall.”.

Authors with CRIS profile

Rudi van Eldik Naturwissenschaftliche Fakultät

Involved external institutions

Lothar-von-Faber-Schule - Staatliche Fachoberschule Nürnberg DE Germany (DE)

How to cite

APA:

Puchta, R., Ćoćić, D., Michel, M., & van Eldik, R. (2019). Host-guest complexes of the Beer-Can-cryptand: prediction of ion selectivity by quantum chemical calculations XI. Journal of Coordination Chemistry. https://dx.doi.org/10.1080/00958972.2019.1636975

MLA:

Puchta, Ralph, et al. "Host-guest complexes of the Beer-Can-cryptand: prediction of ion selectivity by quantum chemical calculations XI." Journal of Coordination Chemistry (2019).

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