Interaction Scheme

Molecule

Fluoride
F-

Host

Carboxybenzyl bu
Dodeca(4-carboxybenzyl)bambus[6]uril

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 13.0 ± 6.5 M-1
Kd =
logKa = 1.11 ± 0.24
T 30.0 °C 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -6.47 ± 1.38 -1.55 ± 0.33
ΔH = -18.5 -4.42
-TΔS = 12.0 2.87
J mol-1 K-1 cal mol-1 K-1
ΔS = -39.6 -9.5
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water
Additives Dipotassium hyd... 20.0 mM
Total concentration 20.0 mM
pH 7.1
Please find here information about the dataset this interaction is part of.
Citation:

V. Havel, V. Sindelar, M. A. Yawer, SupraBank 2024, A Bambusuril Macrocycle that Binds Anions in Water with High Affinity and Selectivity (dataset). https://doi.org/10.34804/supra.2021092811

Link: https://doi.org/10.34804/supra.2021092811
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. A. Yawer, V. Havel, V. Sindelar, Angew. Chem. Int. Ed. 2014, 54, 276–279.

Link: https://doi.org/10.1002/anie.201409895
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of F- (1.5384615384615385 M) and Dodeca(4-carboxybenzyl)bambus[6]uril (0 — 3.076923076923077 M).