Naslov (eng)

The ion selectivity of the cryptand: prediction of ion selectivity by quantum chemical calculations XVII$

Autor

Serezlić, Majda Kolenović
Jorg, Julius
Soldatović, Tanja V.
Van Eldik, Rudi
Puchta, Ralph

Opis (eng)

Abstract: Virgil L. Goedken and Shie-MingPeng developed cryptand. They investigated it with the help of computational chemistry (B3LYP/LANL2DZp) and its interaction with metal ions was examined.[1] It was investigated in order to gain insight into the influence of the flexibility of the chelate N-C-C-N group on the overall selectivity towards the metal ion. According to our research the most suitable cation for the cryptand is Li+, because Na+ is too large, and this was proven using DFT calculations. We were able to confirm that it is 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. [2]

Jezik

engleski

Datum

2024

Licenca

© All rights reserved

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