Interaction Scheme
Molecule
Caffeine
Host
Triphenylenol-tris([1,3]dioxole)-tris(bicyclo[3...
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 3.56⋅104 | ± 2000.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -25.98 | ± 0.14 | -6.21 | ± 0.03 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| = | 1.5 ppm | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | Dichloromethane-d2 |
Please find here information about the dataset this interaction is part of.
| Citation: |
C. A. Schalley, S. R. Waldvogel, R. Fröhlich, SupraBank 2024, First Artificial Receptor for Caffeine—A New Concept for the Complexation of Alkylated Oxopurines (dataset). https://doi.org/10.34804/supra.20210928208 |
| Link: | https://doi.org/10.34804/supra.20210928208 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
|
| Link: | https://doi.org/10.1002/1521-3773(20000717)39:14%3C2472::AID-ANIE2472%3E3.0.CO;2-F |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Caffeine (0.0005617977528089888 M) and Triphenylenol-tris([1,3]dioxole)-tris(bicyclo[3.3.1]nonanyl)hexylurea (0 — 0.0011235955056179776 M).
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