Interaction Scheme
Molecule
1-pentyl-1,4-diazabicyclo[2.2.2]octan-1-ium
Host
syn oxatube
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 9400.0 | ± 940.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -22.68 | ± 0.25 | -5.42 | ± 0.06 |
| ΔH | = | -35.1 | ± 3.51 | -8.39 | ± 0.84 |
| -TΔS | = | 12.2 | ± 1.22 | 2.92 | ± 0.29 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -40.9 | ± 4.1 | -9.8 | ± 1.0 |
- Comment
- Counter ion is hexafluorophosphate anion.
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | NanoITC LV | ||
| VCell | = | 190.0 𝜇L | |
| Molecule: | cell | ||
| Partner: | syringe | ||
Detailed information about the solvation.
| Solvent System | Complex Mixture | |
| Solvents | 1,2-dichloroethane | 50.0 % |
| acetonitrile | 50.0 % | |
Please find here information about the dataset this interaction is part of.
| Citation: |
A. Valkonen, K. Rissanen, H. Ke, W. Jiang, Y. Ma, SupraBank 2024, Achieving Strong Positive Cooperativity through Activating Weak Non‐Covalent Interactions (dataset). https://doi.org/10.34804/supra.20230310471 |
| Link: | https://doi.org/10.34804/supra.20230310471 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
Y. L. Ma, H. Ke, A. Valkonen, K. Rissanen, W. Jiang, Angew. Chem. Int. Ed. 2018, 57, 709–713. |
| Link: | https://doi.org/10.1002/anie.201711077 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-pentyl-1,4-diazabicyclo[2.2.2]octan-1-ium (0.002127659574468085 M) and syn oxatube (0 — 0.00425531914893617 M).
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