Interaction Scheme
Molecule
1-methyl-3-[[4-[(3-methylimidazol-3-ium-1-yl)me...
Host
CB7
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 2.63⋅106 | ± 1.84⋅105 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -36.65 | ± 0.17 | -8.76 | ± 0.04 |
| ΔH | = | -42.59 | ± 2.38 | -10.18 | ± 0.57 |
| -TΔS | = | 5.94 | 1.42 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -19.9 | -4.8 | ||
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 | ||
| Vinjection | = | 2.0 𝜇L | |
| Vinit | = | 10.0 𝜇L | |
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | water |
| pH | 7.0 |
Please find here information about the dataset this interaction is part of.
| Citation: |
O. A. Scherman, F. Biedermann, D. Jiao, SupraBank 2024, Size Selective Supramolecular Cages from Aryl-Bisimidazolium Derivatives and Cucurbit[8]uril (dataset). https://doi.org/10.34804/supra.2021092863 |
| Link: | https://doi.org/10.34804/supra.2021092863 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
D. Jiao, F. Biedermann, O. A. Scherman, Org. Lett. 2011, 13, 3044–3047. |
| Link: | https://doi.org/10.1021/ol200911w |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-methyl-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium (7.604562737642585e-06 M) and CB7 (0 — 1.520912547528517e-05 M).
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