Interaction Scheme
Molecule
thiophen-2-ylmethanaminium
Host
CB6
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 2.33⋅105 | M-1 | |
| Kd = | |||
| logKa = | |||
| T | 40.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -32.17 | -7.69 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| Nucleus | H-1 | ||
Detailed information about the solvation.
| Solvent System | Complex Mixture | |
| Solvents | water | 50.0 % |
| Formic acid | 50.0 % | |
Please find here information about the dataset this interaction is part of.
| Citation: |
W. L. Mock, N. Y. Shih, SupraBank 2024, Host-guest binding capacity of cucurbituril (dataset). https://doi.org/10.34804/supra.20230623473 |
| Link: | https://doi.org/10.34804/supra.20230623473 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
W. L. Mock, N. Y. Shih, J. Org. Chem. 1983, 48, 3618–3619. |
| Link: | https://doi.org/10.1021/jo00168a069 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of thiophen-2-ylmethanaminium (8.598452278589854e-05 M) and CB6 (0 — 0.00017196904557179707 M).
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