Contrasting pK (a) Shifts in Cucurbit[7]uril Host-Guest Complexes Governed by an Interplay of Hydrophobic Effects and Electrostatic Interactions

葫芦脲[7]主客体复合物中pK(a)变化受疏水效应和静电相互作用共同调控

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Abstract

Cucurbit[7]uril inclusion complexes with guests bearing dimethylamino groups show the expected upward pK (a) shifts, whereas their diethylamino counterparts display a decrease in pK (a) due to the preferential stabilization of the unprotonated form. These results identify the diethylamino group as the substituent of choice to avoid receptor-assisted protonation of guest molecules and present new evidence for the role of the hydrophobic effect as a driving force in cucurbituril complexation.

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