Interaction Scheme
Molecule
1-BROMOPROPANE
c = 0.0 — 148798.0 µM
Host
TMAX-Cl
c = 15000.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 31.0 | ± 7.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -8.51 | ± 0.57 | -2.03 | ± 0.14 |
- Comment
- guest was added in the neat state
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 | ||
| = | 4.46 ppm | ||
| = | 4.4824 ppm | ||
| = | 0.02 ppm | ||
| δbound⁄δfree | = | 1.01 | |
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | Deuterium Oxide |
Please find here information about the dataset this interaction is part of.
| Citation: |
B. C. Gibb, W. Yao, J. Jordan, H. R. Aziz, SupraBank 2024, Dual Binding Modes of a Small Cavitand (dataset). https://doi.org/10.34804/supra.20220424429 |
| Link: | https://doi.org/10.34804/supra.20220424429 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
H. R. Aziz, W. Yao, J. H. Jordan, B. C. Gibb, Supramolecular Chemistry 2021, 1–6. |
| Link: | https://doi.org/10.1080/10610278.2021.1987433 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-BROMOPROPANE (0.6451612903225806 M) and TMAX-Cl (0 — 1.2903225806451613 M).
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