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From icebergs to geysers: the story behind hydrophobic effect

The temperature and solvent effect on the complexation of various guests (Figure 1) with α-, β- and γ-cyclodextrin and cucurbit[7]uril was explored experimentally and by means of molecular dynamics simulations. The stability constants of all investigated complexes were by far the highest with cucurbit[7]uril in water. A pronounced temperature dependence of ΔrH° and ΔrS°, resulting in almost complete enthalpy-entropy compensation was observed for most explored host-guest systems. For those systems complexation thermodynamics was in line with the classical rationale of the hydrophobic effect at lower temperatures, and the non-classical explanation at higher ones. The optimized inclusion complex structures corresponded to those deduced by means of NMR spectroscopy and the experimentally obtained and calculated ΔrG° were in very good agreement.

hydrophobic effect ; solvophobic effect ; inclusion complex ; complexation thermodynamics ; cyclodextrins ; cucurbit[7]uril ; mannoconjugates

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