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1 article(s) from van Eldik, Rudi

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

Svetlana Begel,
Ralph Puchta and
Rudi van Eldik

Beilstein J. Org. Chem. 2013, 9, 1252–1268, doi:10.3762/bjoc.9.142

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Graphical Abstract

Figure 1: Structure of [2.2.2] also known as 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane or Kr...

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Figure 2: Structures of [2.2.bpy] and [2.bpy.bpy].

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Figure 3: Calculated (RB3LYP/LANL2DZp) structure (C₂) for [K [Graphic 2] 2.2.bpy]⁺.

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Figure 4: Calculated (RB3LYP/LANL2DZp) structure (C₂) for [K [Graphic 2] 2.bpy.bpy]⁺.

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Figure 5: Calculated (RB3LYP/LANL2DZp) transition state structures (C₂) for [Mg [Graphic 2] 2.2.bpy]²⁺ and [Ga 2.2.bpy]...

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Figure 6: Comparison of the calculated (RB3LYP/LANL2DZp) M–N_pyridine/M–N_sp2 and M–NH₃/M–N_sp3 coordinating dis...

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Figure 7: Comparison of the calculated (RB3LYP/LANL2DZp) M–OH₂ and M–O coordinating distances for [2.2.bpy] (...

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Figure 8: Comparison of the calculated (RB3LYP/LANL2DZp) M–N_pyridine/M–N_sp2 and M–NH₃/M–N_sp3 coordinating dis...

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Figure 9: Comparison of the calculated (RB3LYP/LANL2DZp) M–OH₂ and M–O coordinating distances for [2.bpy.bpy]...

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Scheme 1: Model reaction.

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Figure 10: RB3LYP/LANL2DZp complexation energies for [M [Graphic 2] 2.2.bpy]^m+ according to Scheme 1, plotted against the ionic r...

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Figure 11: RB3LYP/LANL2DZp complexation energies for [M [Graphic 2] 2.bpy.bpy]^m+ according to Scheme 1, plotted against the ionic...

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Figure 12: RB3LYP/LANL2DZp torsion angles CH₂–N_sp3–N_sp3–CH₂ (a) and (CH₂)₂–N_sp3–N_sp3–(CH₂)₂ (b) for [M [Graphic 2] 2.2.bp...

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Figure 13: RB3LYP/LANL2DZp torsion angle N_sp2–C–C–N_sp2 for [M [Graphic 2] 2.2.bpy]^m+ and [M 2.bpy.bpy]^m+ plotted against...

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Figure 14: RB3LYP/LANL2DZp torsion angle O–C–C–O for [M [Graphic 2] 2.2.bpy]^m+ and [M 2.bpy.bpy]^m+ plotted against the i...

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Figure 15: Reverse development of the calculated torsion angles on the respective cryptate sides for [2.2.bpy]....

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Figure 16: Reverse development of the calculated torsion angles on the respective cryptate sides for [2.bpy.bp...

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Figure 17: Trend in the preferred ion selectivity of the studied cryptands. Every cryptand family is distingui...

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Full Research Paper

Published 27 Jun 2013

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