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Beilstein J. Org. Chem. 2013, 9, 1252–1268, doi:10.3762/bjoc.9.142
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...
Figure 2: Structures of [2.2.bpy] and [2.bpy.bpy].
Figure 3: Calculated (RB3LYP/LANL2DZp) structure (C2) for [K 2.2.bpy]+.
Figure 4: Calculated (RB3LYP/LANL2DZp) structure (C2) for [K 2.bpy.bpy]+.
Figure 5: Calculated (RB3LYP/LANL2DZp) transition state structures (C2) for [Mg 2.2.bpy]2+ and [Ga 2.2.bpy]...
Figure 6: Comparison of the calculated (RB3LYP/LANL2DZp) M–Npyridine/M–Nsp2 and M–NH3/M–Nsp3 coordinating dis...
Figure 7: Comparison of the calculated (RB3LYP/LANL2DZp) M–OH2 and M–O coordinating distances for [2.2.bpy] (...
Figure 8: Comparison of the calculated (RB3LYP/LANL2DZp) M–Npyridine/M–Nsp2 and M–NH3/M–Nsp3 coordinating dis...
Figure 9: Comparison of the calculated (RB3LYP/LANL2DZp) M–OH2 and M–O coordinating distances for [2.bpy.bpy]...
Scheme 1: Model reaction.
Figure 10: RB3LYP/LANL2DZp complexation energies for [M 2.2.bpy]m+ according to Scheme 1, plotted against the ionic r...
Figure 11: RB3LYP/LANL2DZp complexation energies for [M 2.bpy.bpy]m+ according to Scheme 1, plotted against the ionic...
Figure 12: RB3LYP/LANL2DZp torsion angles CH2–Nsp3–Nsp3–CH2 (a) and (CH2)2–Nsp3–Nsp3–(CH2)2 (b) for [M 2.2.bp...
Figure 13: RB3LYP/LANL2DZp torsion angle Nsp2–C–C–Nsp2 for [M 2.2.bpy]m+ and [M 2.bpy.bpy]m+ plotted against...
Figure 14: RB3LYP/LANL2DZp torsion angle O–C–C–O for [M 2.2.bpy]m+ and [M 2.bpy.bpy]m+ plotted against the i...
Figure 15: Reverse development of the calculated torsion angles on the respective cryptate sides for [2.2.bpy]....
Figure 16: Reverse development of the calculated torsion angles on the respective cryptate sides for [2.bpy.bp...
Figure 17: Trend in the preferred ion selectivity of the studied cryptands. Every cryptand family is distingui...