Interaction Scheme
Molecule
TBABr
c = 0.0 — 3010.0 µM
Host
PEG12BU
c = 330.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.80⋅106 | M-1 | |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -35.71 | -8.53 | ||
| ΔH | = | -32.43 | -7.75 | ||
| -TΔS | = | -3.92 | -0.94 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 13.1 | 3.1 | ||
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 | Single Solvent |
| Solvent | acetonitrile |
Please find here information about the dataset this interaction is part of.
| Citation: |
K. Sleziakova, V. Sindelar, T. Fiala, K. Marsalek, K. Salvadori, SupraBank 2025, Thermodynamics of Halide Binding to a Neutral Bambusuril in Water and Organic Solvents (dataset). https://doi.org/10.34804/supra.20210928376 |
| Link: | https://doi.org/10.34804/supra.20210928376 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
T. Fiala, K. Sleziakova, K. Marsalek, K. Salvadori, V. Sindelar, J. Org. Chem. 2018, 83, 1903–1912. |
| Link: | https://doi.org/10.1021/acs.joc.7b02846 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of TBABr (1.1111111111111112e-05 M) and PEG12BU (0 — 2.2222222222222223e-05 M).
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