Interaction Scheme
Molecule
Ba2+
Host
CB6
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.35⋅104 | ± 1870.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -23.57 | ± 0.35 | -5.63 | ± 0.08 |
| ΔH | = | -2.8 | ± 0.8 | -0.67 | ± 0.19 |
| -TΔS | = | -20.7 | ± 1.1 | -4.95 | ± 0.26 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 69.4 | ± 3.7 | 16.6 | ± 0.9 |
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 | 70.0 % |
| Formic acid | 30.0 % | |
Please find here information about the dataset this interaction is part of.
| Citation: |
H. Buschmann, K. Jansen, C. Meschke, E. Schollmeyer, SupraBank 2023, 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+ (0.0014825796886582653 M) and CB6 (0 — 0.0029651593773165306 M).
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