Interaction Scheme
Molecule
I-
c ≈ 0.0 — 966.0 µM
Host
Dodecakis(3‐carboxypropyl)bambus[6]uril
c = 494.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 3500.0 | ± 100.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 30.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -20.57 | ± 0.07 | -4.92 | ± 0.02 |
| ΔH | = | -49.5 | ± 1.4 | -11.83 | ± 0.33 |
| -TΔS | = | 28.9 | 6.91 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -95.3 | -22.8 | ||
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 | = | 494.0 𝜇M cell | |
| Vinjection | = | 10.0 𝜇L | |
| Vinit | = | 10.0 𝜇L | |
Detailed information about the solvation.
| Solvent System | Complex Mixture | |
| Solvents | water | 50.0 % |
| acetonitrile | 50.0 % | |
| Additives | TETRAMETHYLAMMO... | 2.96 mM |
| Total concentration | 2.96 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 |
| Export: | BibTex | RIS | EndNote |
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 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of I- (0.005714285714285714 M) and Dodecakis(3‐carboxypropyl)bambus[6]uril (0 — 0.011428571428571429 M).
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