Interaction Scheme
Molecule
4,9-Dihydroxydiamantane
Host
CB8
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.80⋅107 | ± 8.68⋅106 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -41.41 | ± 1.3 | -9.9 | ± 0.31 |
| ΔH | = | -32.2 | ± 1.7 | -7.7 | ± 0.41 |
| -TΔS | = | -9.6 | ± 3.4 | -2.29 | ± 0.81 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 32.2 | ± 11.4 | 7.7 | ± 2.7 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | MicroCal PEAQ-ITC | ||
| VCell | = | 200.0 𝜇L | |
| VSyringe | = | 40.0 𝜇L | |
| Molecule: | syringe | ||
| Partner: | cell | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | water |
Please find here information about the dataset this interaction is part of.
| Citation: |
L. Grimm, SupraBank 2024, The Role of Packing, Dispersion, Electrostatics, and Solvation in High-Affinity Complexes of Cucurbit[n]urils with Uncharged Polar Guests (dataset). https://doi.org/10.34804/supra.20220323420 |
| Link: | https://doi.org/10.34804/supra.20220323420 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
L. M. Grimm, S. Spicher, B. Tkachenko, P. R. Schreiner, S. Grimme, F. Biedermann, Chemistry A European J 2022, 28, DOI 10.1002/chem.202200529. |
| Link: | https://doi.org/10.1002/chem.202200529 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 4,9-Dihydroxydiamantane (1.111111111111111e-06 M) and CB8 (0 — 2.222222222222222e-06 M).
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