Interaction Scheme
Molecule
1,3-Propandiammonium
Host
CB6
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 330.0 | ± 50.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -14.38 | ± 0.38 | -3.44 | ± 0.09 |
| ΔH | = | 1.5 | ± 0.3 | 0.36 | ± 0.07 |
| -TΔS | = | -15.9 | ± 0.5 | -3.8 | ± 0.12 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 53.3 | ± 1.7 | 12.7 | ± 0.4 |
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 | Complex Mixture | |
| Solvents | water | |
| Additives | sodium chloride | 50.0 mM |
| Total concentration | 50.0 mM |
Please find here information about the dataset this interaction is part of.
| Citation: |
M. V. Rekharsky, Y. Inoue, K. Kim, Y. H. Ko, N. Selvapalam, SupraBank 2024, Complexation Thermodynamics of Cucurbit[6]uril with Aliphatic Alcohols, Amines, and Diamines (dataset). https://doi.org/10.34804/supra.20210928377 |
| Link: | https://doi.org/10.34804/supra.20210928377 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
M. V. Rekharsky, Y. H. Ko, N. Selvapalam, K. Kim, Y. Inoue, Supramolecular Chemistry 2007, 19, 39–46. |
| Link: | https://doi.org/10.1080/10610270600915292 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,3-Propandiammonium (0.06060606060606061 M) and CB6 (0 — 0.12121212121212122 M).
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