Interaction Scheme
Molecule
CORONENE
c ≈ 0.0 — 166.67 µM
Host
c = 100.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 7.40⋅104 | ± 1.87⋅104 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -27.79 | ± 0.64 | -6.64 | ± 0.15 |
| ΔH | = | -31.34 | ± 1.15 | -7.49 | ± 0.27 |
| -TΔS | = | 3.51 | 0.84 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -11.8 | -2.8 | ||
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | MicroCal PEAQ-ITC | ||
| VCell | = | 200.0 𝜇L | |
| VSyringe | = | 40.0 𝜇L | |
| cmolecule | = | 1000.0 𝜇M syringe | |
| cpartner | = | 100.0 𝜇M cell | |
| Ninjection | = | 19 | |
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | chloroform |
Please find here information about the dataset this interaction is part of.
| Citation: |
D. Hartmann, S. E. Penty, M. A. Zwijnenburg, R. Pal, T. Barendt, SupraBank 2025, A Bis‐Perylene Diimide Macrocycle Chiroptical Switch (dataset). https://doi.org/10.34804/supra.20250414602 |
| Link: | https://doi.org/10.34804/supra.20250414602 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
D. Hartmann, S. E. Penty, M. A. Zwijnenburg, R. Pal, T. A. Barendt, Angew Chem Int Ed 2025, 64, DOI 10.1002/anie.202501122. |
| Link: | https://doi.org/%2010.1002/anie.202501122 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of CORONENE (0.0002702702702702703 M) and L-Valinol-Perylene-Diimide-Malonate Macrocycle (0 — 0.0005405405405405405 M).
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