Interaction Scheme
Molecule
Ba2+
Host
CB6
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 676.1 | ± 15.6 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -16.15 | ± 0.06 | -3.86 | ± 0.01 |
| ΔH | = | -17.4 | ± 0.1 | -4.16 | ± 0.02 |
| -TΔS | = | 1.3 | ± 0.1 | 0.31 | ± 0.02 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -4.4 | ± 0.3 | -1.0 | ± 0.1 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | ITC | ||
| Molecule: | syringe | ||
| Partner: | cell | ||
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: |
H. Buschmann, E. Schollmeyer, K. Jansen, C. Meschke, SupraBank 2024, Thermodynamic Data for Complex Formation Between Cucurbituril and Alkali and Alkaline Earth Cations in Aqueous Formic Acid Solution (dataset). https://doi.org/10.34804/supra.20231010496 |
| Link: | https://doi.org/10.34804/supra.20231010496 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
H.-J. Buschmann, K. Jansen, C. Meschke, E. Schollmeyer, Journal of Solution Chemistry 1998, 27, 135–140. |
| Link: | https://doi.org/10.1023/A:1022605306651 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Ba2+ (0.029581422866439874 M) and CB6 (0 — 0.05916284573287975 M).
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