Interaction Scheme
Molecule
Br-
Host
Dodeca(4-carboxybenzyl)bambus[6]uril
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 3.30⋅104 | ± 3300.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 30.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -26.22 | ± 0.25 | -6.27 | ± 0.06 |
| ΔH | = | -68.0 | -16.25 | ||
| -TΔS | = | 41.8 | 9.99 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -137.9 | -33.0 | ||
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 |
| Export: | BibTex | RIS | EndNote |
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 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Br- (0.0006060606060606061 M) and Dodeca(4-carboxybenzyl)bambus[6]uril (0 — 0.0012121212121212121 M).
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