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On the mechanism of action of gated molecular baskets: The synchronicity of the revolving motion of gates and in/out trafficking of guests

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Author(s): Keith Hermann | Stephen Rieth | Hashem A. Taha | Bao-Yu Wang | Christopher M. Hadad | Jovica D. Badjić

Journal: Beilstein Journal of Organic Chemistry
ISSN 1860-5397

Volume: 8;
Issue: 1;
Start page: 90;
Date: 2012;
Original page

Keywords: dynamic NMR | host–guest chemistry | linear free-energy relationships | molecular encapsulation | recognition kinetics

ABSTRACT
We used dynamic 1H NMR spectroscopic methods to examine the kinetics and thermodynamics of CH3CCl3 (2) entering and leaving the gated molecular basket 1. We found that the encapsulation is first-order in basket 1 and guest 2, while the decomplexation is zeroth-order in the guest. Importantly, the interchange mechanism in which a molecule of CH3CCl3 directly displaces the entrapped CH3CCl3 was not observed. Furthermore, the examination of the additivity of free energies characterizing the encapsulation process led to us to deduce that the revolving motion of the gates and in/out trafficking of guests is synchronized, yet still a function of the affinity of the guest for occupying the basket: Specifically, the greater the affinity of the guest for occupying the basket, the less effective the gates are in “sweeping” the guest as the gates undergo their revolving motion.
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