Interaction Scheme

Molecule

Iodide
I-

c = 5410.0 µM

Host

Carboxypent bu
Dodecakis(5‐carboxypentyl)bambus[6]uril

c = 502.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.00⋅104 ± 0.4 M-1
Kd =
logKa = 4.48 ± 0.0
T 30.0 °C 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -25.56 ± 0.0 -6.11 ± 0.0
ΔH = -56.1 ± 1.5 -13.41 ± 0.36
-TΔS = 30.1 7.19
J mol-1 K-1 cal mol-1 K-1
ΔS = -99.3 -23.7
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: syringe
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water 50.0 %
acetonitrile 50.0 %
Additives TETRAMETHYLAMMO... 14.1 mM
Please find here information about the dataset this interaction is part of.
Citation:

V. Havel, V. Sindelar, M. Babiak, SupraBank 2024, Modulation of Bambusuril Anion Affinity in Water (dataset). https://doi.org/10.34804/supra.20210928363

Link: https://doi.org/10.34804/supra.20210928363
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

V. Havel, M. Babiak, V. Sindelar, Chem. Eur. J. 2017, 23, 8963–8968.

Link: https://doi.org/10.1002/chem.201701316
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of I- (0.0006666666666666666 M) and Dodecakis(5‐carboxypentyl)bambus[6]uril (0 — 0.0013333333333333333 M).