Interaction Scheme
Molecule
propiononitrile
Host
CB6
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 371.54 | ± 77.55 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -14.67 | ± 0.53 | -3.51 | ± 0.13 |
| ΔH | = | -2.6 | ± 0.5 | -0.62 | ± 0.12 |
| -TΔS | = | -12.0 | ± 1.0 | -2.87 | ± 0.24 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 40.2 | ± 3.4 | 9.6 | ± 0.8 |
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 | Formic acid | 50.0 % |
| water | 50.0 % | |
Please find here information about the dataset this interaction is part of.
| Citation: |
H. Buschmann, E. Schollmeyer, K. Jansen, SupraBank 2024, Cucurbituril as host molecule for the complexation of aliphatic alcohols, acids and nitriles in aqueous solution (dataset). https://doi.org/10.34804/supra.20210928247 |
| Link: | https://doi.org/10.34804/supra.20210928247 |
| 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, E. Schollmeyer, Thermochimica Acta 2000, 346, 33–36. |
| Link: | https://doi.org/10.1016/S0040-6031(99)00407-4 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of propiononitrile (0.053830004844700435 M) and CB6 (0 — 0.10766000968940087 M).
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