The ion selectivity of the Goedken-Peng cryptand: prediction of ion selectivity by quantum chemical calculations XVII
Jörg J, Puchta R, Soldatović T, Kolenović Serezlić M, van Eldik R (2024)
Publication Type: Journal article
Publication year: 2024
Journal
Book Volume: 77
Pages Range: 1256-1265
Journal Issue: 11
DOI: 10.1080/00958972.2024.2349693
Abstract
The cryptand developed by Virgil L. Goedken and Shie-Ming Peng, along with its interactions with alkaline and alkaline earth metal ions, was investigated using computational chemistry (B3LYP/LANL2DZp) to gain insight into the influence of the flexibility of the chelating N-C-C-N group on overall selectivity towards metal ions. According to DFT calculations, the most suitable cation for the cryptand is Li+, as Na+ is too large and would prefer a longer bond between Na+ and the N-donor. Additionally, the Be2+-N bond in the Goedken-Peng cryptand is excessively long compared to the Mg2+-N-cryptate bond, which is too short. The most effective method for hosting the guest cations is for the cryptand to twist itself, and the flexibility of the chelating N-C-C-N group serves as the most effective structural motive for the Goedken-Peng cryptand to interact with the guest cation.
Authors with CRIS profile
Involved external institutions
Lothar-von-Faber-Schule - Staatliche Fachoberschule Nürnberg
Germany (DE)
State University of Novi Pazar
Serbia (RS)
Germany (DE)
State University of Novi Pazar
Serbia (RS)
How to cite
APA:
Jörg, J., Puchta, R., Soldatović, T., Kolenović Serezlić, M., & van Eldik, R. (2024). The ion selectivity of the Goedken-Peng cryptand: prediction of ion selectivity by quantum chemical calculations XVII. Journal of Coordination Chemistry, 77(11), 1256-1265. https://doi.org/10.1080/00958972.2024.2349693
MLA:
Jörg, Julius, et al. "The ion selectivity of the Goedken-Peng cryptand: prediction of ion selectivity by quantum chemical calculations XVII." Journal of Coordination Chemistry 77.11 (2024): 1256-1265.
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