Thermodynamics of pillararene·guest complexation: blinded dataset for the SAMPL9 challenge

Abstract

We report an investigation of the complexation between a water soluble pillararene host (WP6) and a panel of hydrophobic cationic guests (G1–G20) by a combination of ¹H NMR spectroscopy and isothermal titration calorimetry in phosphate buffered saline. We find that WP6 forms 1 : 1 complexes with K_a values in the 10⁴–10⁹ M⁻¹ range driven by favorable enthalpic contributions. This thermodynamic dataset serves as blinded data for the SAMPL9 challenge.