Interaction Scheme
Molecule
1,7-Heptanediammonium
Host
CB*6
Indicator
1-methylbutylammonium
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 2.00⋅109 | ± 2.00⋅108 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -53.09 | ± 0.25 | -12.69 | ± 0.06 |
| ΔH | = | -50.9 | ± 0.2 | -12.17 | ± 0.05 |
| -TΔS | = | -2.1 | ± 0.3 | -0.5 | ± 0.07 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 7.0 | ± 1.0 | 1.7 | ± 0.2 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Competitive | ||
| Assay Type: | Competitive Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | MicroCal VP-ITC | ||
| VCell | = | 1400.0 𝜇L | |
| VSyringe | = | 350.0 𝜇L | |
| Molecule: | syringe | ||
| Partner: | cell | ||
| Indicator: | 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 1,7-Heptanediammonium (1.0e-08 M) and CB*6 (0 — 2.0e-08 M).
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