Interaction Scheme
Molecule
TBAI
c = 0.0 — 58000.0 µM
Host
bisurea-receptor-OMe
c = 654.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 170.0 | ± 10.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -12.73 | ± 0.15 | -3.04 | ± 0.04 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
Detailed information about the solvation.
| Solvent System | Complex Mixture | |
| Solvents | CDCl3 | 99.85 % |
| water | 0.15 % | |
| Total concentration | 0.0 mM |
Please find here information about the dataset this interaction is part of.
| Citation: |
B. W. Tresca, R. J. Hansen, C. V. Chau, B. P. Hay, L. N. Zakharov, M. M. Haley, D. W. Johnson, SupraBank 2024, Substituent Effects in CH Hydrogen Bond Interactions: Linear Free Energy Relationships and Influence of Anions (dataset). https://doi.org/10.34804/supra.20220621431 |
| Link: | https://doi.org/10.34804/supra.20220621431 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
B. W. Tresca, R. J. Hansen, C. V. Chau, B. P. Hay, L. N. Zakharov, M. M. Haley, D. W. Johnson, J. Am. Chem. Soc. 2015, 137, 14959–14967. |
| Link: | https://doi.org/10.1021/jacs.5b08767 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of TBAI (0.11764705882352941 M) and bisurea-receptor-OMe (0 — 0.23529411764705882 M).
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