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Host-guest complexes of mixed glycol-bipyridine cryptands: Prediction of ion selectivity by quantum chemical calculations, part V

Begel S, Puchta R, van Eldik R (2013)

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Publication Type: Journal article

Publication year: 2013

Journal

Book Volume: 9

Pages Range: 1252-1268

DOI: 10.3762/bjoc.9.142

Abstract

The selectivity of the cryptands [2.2.bpy] and [2.bpy.bpy] for the endohedral complexation of alkali, alkaline-earth and earth metal ions was predicted on the basis of the DFT (B3LYP/LANL2DZp) calculated structures and complex-formation energies. The cavity size in both cryptands lay between that for [2.2.2] and [bpy.bpy.bpy], such that the complexation of K⁺, Sr²⁺ and Tl³⁺ is most favorable. While the [2.2.bpy] is moderately larger, preferring Rb⁺ complexation and demonstrating equal priority for Sr²⁺ and Ba²⁺, the slightly smaller [2.bpy.bpy] yields more stable cryptates with Na⁺ and Ca ²⁺. Although the CH2-units containing molecular bars fixed at the bridgehead nitrogen atoms determine the flexibility of the cryptands, the twist angles associated with the bipyridine and glycol building blocks also contribute considerably. © 2013 Begel et al.

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How to cite

APA:

Begel, S., Puchta, R., & van Eldik, R. (2013). Host-guest complexes of mixed glycol-bipyridine cryptands: Prediction of ion selectivity by quantum chemical calculations, part V. Beilstein Journal of Organic Chemistry, 9, 1252-1268. https://doi.org/10.3762/bjoc.9.142

MLA:

Begel, Svetlana, Ralph Puchta, and Rudi van Eldik. "Host-guest complexes of mixed glycol-bipyridine cryptands: Prediction of ion selectivity by quantum chemical calculations, part V." Beilstein Journal of Organic Chemistry 9 (2013): 1252-1268.

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