Interaction Scheme
Molecule
1-Octylammonium
Host
CB*6
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 2.90⋅104 | ± 1000.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -25.47 | ± 0.09 | -6.09 | ± 0.02 |
| ΔH | = | -29.3 | ± 0.3 | -7.0 | ± 0.07 |
| -TΔS | = | 3.8 | ± 0.3 | 0.91 | ± 0.07 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -12.7 | ± 1.0 | -3.0 | ± 0.2 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | MicroCal VP-ITC | ||
| VCell | = | 1400.0 𝜇L | |
| VSyringe | = | 350.0 𝜇L | |
| Molecule: | syringe | ||
| Partner: | cell | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | water |
Please find here information about the dataset this interaction is part of.
| Citation: |
Y. Inoue, K. Kim, N. Selvapalam, Y. Kim, H. Kim, Y. Ko, M. Rekharsky, SupraBank 2024, Complexation of Aliphatic Ammonium Ions with a Water‐Soluble Cucurbit[6]uril Derivative in Pure Water: Isothermal Calorimetric, NMR, and X‐ray Crystallographic Study (dataset). https://doi.org/10.34804/supra.20240304510 |
| Link: | https://doi.org/10.34804/supra.20240304510 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
Y. Kim, H. Kim, Y. H. Ko, N. Selvapalam, M. V. Rekharsky, Y. Inoue, K. Kim, Chemistry A European J 2009, 15, 6143–6151. |
| Link: | https://doi.org/10.1002/chem.200900305 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-Octylammonium (0.000689655172413793 M) and CB*6 (0 — 0.001379310344827586 M).
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