Interaction Scheme
Molecule
4-AAB
Host
PM-β-CD
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1586.0 | ± 87.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -18.27 | ± 0.14 | -4.37 | ± 0.03 |
| ΔH | = | -20.8 | ± 0.4 | -4.97 | ± 0.1 |
| -TΔS | = | 2.5 | 0.6 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -8.4 | -2.0 | ||
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Molecule: | syringe | ||
| Partner: | syringe | ||
Detailed information about the solvation.
| Solvent System | Buffer System | 100 mM phosphate 20% EtOH pH-7.2 |
| Solvents | water | 80.0 % |
| ethanol | 20.0 % | |
| Additives | Disodium hydrog... | |
| Sodium dihydrog... | ||
| Source of Concentration | real | |
| Total concentration | 100.0 mM | |
| pH | 7.2 |
Please find here information about the dataset this interaction is part of.
| Citation: |
D. Guo, Y. Liu, F. Ding, J. Shi, SupraBank 2024, Unique Regioselective Binding of Permethylated β-Cyclodextrin with Azobenzene Derivatives (dataset). https://doi.org/10.34804/supra.20210928242 |
| Link: | https://doi.org/10.34804/supra.20210928242 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
J. Shi, D.-S. Guo, F. Ding, Y. Liu, Eur. J. Org. Chem. 2009, 2009, 923–931. |
| Link: | https://doi.org/10.1002/ejoc.200800829 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 4-AAB (0.012610340479192938 M) and PM-β-CD (0 — 0.025220680958385876 M).
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