Interaction Scheme
Molecule
tropylium cation
Host
sCx4-4C
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.10⋅105 | ± 1.00⋅104 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -28.78 | ± 0.23 | -6.88 | ± 0.05 |
| ΔH | = | -38.0 | ± 0.1 | -9.08 | ± 0.02 |
| -TΔS | = | 9.3 | ± 0.1 | 2.22 | ± 0.02 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -31.2 | ± 0.3 | -7.5 | ± 0.1 |
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 | Single Solvent |
| Solvent | water |
| pH | 2.0 |
Please find here information about the dataset this interaction is part of.
| Citation: |
D. Guo, X. Hu, Y. Pan, H. Tian, S. Peng, SupraBank 2024, Molecular recognition of sulfonatocalixarene with organic cations at the self-assembled interface: a thermodynamic investigation (dataset). https://doi.org/10.34804/supra.20210928238 |
| Link: | https://doi.org/10.34804/supra.20210928238 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
Y.-C. Pan, H.-W. Tian, S. Peng, X.-Y. Hu, D.-S. Guo, Chinese Chemical Letters 2017, 28, 787–792. |
| Link: | https://doi.org/10.1016/j.cclet.2016.12.027 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of tropylium cation (0.0001818181818181818 M) and sCx4-4C (0 — 0.0003636363636363636 M).
Please sign in: customize the simulation by signing in to the SupraBank.
