The influence of the bridgehead in Saalfrank-type cryptands: prediction of ion selectivity by quantum chemical calculations XII

Balović J, Ćoćić D, Puchta R, Scheurer A, van Eldik R (2020)

Publication Type: Journal article

Publication year: 2020

Journal

Journal of Coordination Chemistry Taylor & Francis

Pages Range: 1-11

DOI: 10.1080/00958972.2020.1792455

Abstract

We examined the cation selectivity of the Saalfrank-type {2}-metallocryptands [Ga2R3] and [Fe2R3] (R: 1,1'-(pyridine-2,6-diyl)bis(2-(1H-tetrazol-5-yl)ethan-1-one)) with alkaline and earth alkaline metal ions by means of DFT calculations (B3LYP/LANL2DZp) to obtain a better insight into the influence of the bridge head metal ions responsible for the cryptands ion selectivity. Based on our DFT calculations, notably the application of model equations and geometric features regarding the flexibility of the {2}-metallocryptands, we identified K⁺, Sr²⁺ and Ba²⁺ as the best fitting ions. While [Fe2R3] has a cavity a bit larger than [Ga2R3], it prefers the Ba²⁺ cation, whereas [Ga2R3] selects the smaller Sr²⁺ cation. The good flexibility of the investigated hosts is provided by the oxygen-donor moieties of the {2}-metallocryptands.

Authors with CRIS profile

Ralph Puchta Professur für Paläontologie (Schwerpunkt Faziesanalyse) Andreas Scheurer Lehrstuhl für Anorganische und Allgemeine Chemie Rudi van Eldik Naturwissenschaftliche Fakultät

How to cite

APA:

Balović, J., Ćoćić, D., Puchta, R., Scheurer, A., & van Eldik, R. (2020). The influence of the bridgehead in Saalfrank-type cryptands: prediction of ion selectivity by quantum chemical calculations XII. Journal of Coordination Chemistry, 1-11. https://doi.org/10.1080/00958972.2020.1792455

MLA:

Balović, Jelena, et al. "The influence of the bridgehead in Saalfrank-type cryptands: prediction of ion selectivity by quantum chemical calculations XII." Journal of Coordination Chemistry (2020): 1-11.

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