Interaction Scheme
Molecule
1-(hydroxymethyl)-ferrocene
c = 0.0 — 55.0 µM
Host
CB8
c = 26.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 3.60⋅106 | ± 5.83⋅105 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -37.42 | ± 0.4 | -8.94 | ± 0.1 |
| ΔH | = | -54.8 | ± 1.7 | -13.1 | ± 0.41 |
| -TΔS | = | 17.6 | ± 3.4 | 4.21 | ± 0.81 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -59.0 | ± 11.4 | -14.1 | ± 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 | ||
| cpartner | = | 26.0 𝜇M cell | |
| Ninjection | = | 15 | |
| Vinit | = | 0.4 𝜇L | |
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 2025, 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 1-(hydroxymethyl)-ferrocene (5.555555555555556e-06 M) and CB8 (0 — 1.1111111111111112e-05 M).
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