Interaction Scheme

Molecule

Iodide
I-

c ≈ 0.0 — 966.0 µM

Host

3 methoxycarbonyl bu
Dodeca(3-methoxycarbonylpropyl)bambus[6]uril

c = 529.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.00⋅106 ± 1.00⋅105 M-1
Kd =
logKa = 6.0 ± 0.04
T 30.0 °C 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -34.82 ± 0.25 -8.32 ± 0.06
ΔH = -39.6 ± 0.8 -9.46 ± 0.19
-TΔS = 4.8 1.15
J mol-1 K-1 cal mol-1 K-1
ΔS = -15.8 -3.8
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MircoCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
cmolecule = 4830.0 𝜇M    syringe
cpartner = 529.0 𝜇M    cell
Vinjection = 10.0 𝜇L
Vinit = 10.0 𝜇L
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents acetonitrile 50.0 %
water 50.0 %
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- (2.0e-05 M) and Dodeca(3-methoxycarbonylpropyl)bambus[6]uril (0 — 4.0e-05 M).