[3.2.1] and [4.1.1] isomers of Lehn's [2.2.2] Cryptand: Prediction of ion selectivity by quantum chemical calculations XV**
Ćoćić D, Manaa A, Siegl S, Puchta R, van Eldik R (2021)
Publication Type: Journal article
Publication year: 2021
Journal
Abstract
Selective alkaline and earth alkaline metal ion encapsulation by two different Lehn-type cryptands, noted as [3.2.1] and [4.1.1], was predicted and between them compared on the DFT (B3LYP/LANL2DZp) basis set. Since these cryptands are isomers to the well-known [2.2.2] cryptand, the cation encapsulation selectivity of all three cages were compared. The ion selectivity and ability of the host to adjust their structure to successfully accommodate the metal ions, were based on energy and geometric criteria. Different lengths of O-Et-O-bridging arms provide an unsymmetrical cryptand host with great flexibility to accommodate large alkali and alkaline earth metal cations.
Authors with CRIS profile
Ralph Puchta
Lehrstuhl für Anorganische und Metallorganische Chemie
Rudi van Eldik
Naturwissenschaftliche Fakultät
Involved external institutions
Germany (DE)How to cite
APA:
Ćoćić, D., Manaa, A., Siegl, S., Puchta, R., & van Eldik, R. (2021). [3.2.1] and [4.1.1] isomers of Lehn's [2.2.2] Cryptand: Prediction of ion selectivity by quantum chemical calculations XV**. Zeitschrift für Anorganische und Allgemeine Chemie. https://doi.org/10.1002/zaac.202000452
MLA:
Ćoćić, Dušan, et al. "[3.2.1] and [4.1.1] isomers of Lehn's [2.2.2] Cryptand: Prediction of ion selectivity by quantum chemical calculations XV**." Zeitschrift für Anorganische und Allgemeine Chemie (2021).
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