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The cavity of a cubic coordination cage in water contains an ordered array of water molecules in a ‘high‐energy’ arrangement, because of the shortage of hydrogen‐bonding interactions arising from contact with the hydrophobic cage surface. Binding of hydrophobic guests releases these water molecules into the bulk solution, where they can optimise their hydrogen‐bonding interactions with the solvent;...
The cavity of an M8L12 cubic coordination cage can accommodate a cluster of ten water molecules in which the average number of hydrogen bonds per water molecule is 0.5 H‐bonds less than it would be in the bulk solution. The presence of these “hydrogen‐bond frustrated” or “high‐energy” water molecules in the cavity results in the hydrophobic effect associated with guest binding being predominantly...
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