Interaction Scheme
Molecule
N-methyl pyridinium
Host
sCx4-4C
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 9.70⋅104 | ± 3000.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -28.46 | ± 0.08 | -6.8 | ± 0.02 |
| ΔH | = | -32.8 | ± 0.2 | -7.84 | ± 0.05 |
| -TΔS | = | 4.3 | ± 0.2 | 1.03 | ± 0.05 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -14.4 | ± 0.7 | -3.4 | ± 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 | ||
| Molecule: | syringe | ||
| Partner: | syringe | ||
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: |
D. Guo, X. Hu, Y. Pan, H. Tian, S. Peng, SupraBank 2025, 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 N-methyl pyridinium (0.0002061855670103093 M) and sCx4-4C (0 — 0.0004123711340206186 M).
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