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

Autor: Balović, Jelena, Ćoćić, Dušan, Puchta, Ralph, Scheurer, Andreas, Eldik, Rudi van
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Zdroj: Journal of Coordination Chemistry; Jun2020, Vol. 73 Issue 11, p1701-1711, 11p, 3 Diagrams, 2 Charts, 5 Graphs
Abstrakt: 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. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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