Interaction Scheme
Molecule
Nitromethane
c = 0.0 — 137500.0 µM
Host
syn-Amide Naphthotube
c = 500.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 17.0 | ± 8.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -7.02 | ± 1.27 | -1.68 | ± 0.3 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| Nucleus | 2H | ||
| = | -0.02 ppm | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent |
Please find here information about the dataset this interaction is part of.
| Citation: |
H. Yao, H. Ke, X. Zhang, S. Pan, M. Li, L. Yang, H. G. Schreckenbach, W. Jiang, SupraBank 2021, Molecular Recognition of Hydrophilic Molecules in Water by Combining the Hydrophobic Effect with Hydrogen Bonding (dataset). https://doi.org/10.34804/supra.2021092850 |
| Link: | https://doi.org/10.34804/supra.2021092850 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
H. Yao, H. Ke, X. Zhang, S.-J. Pan, M.-S. Li, L.-P. Yang, G. Schreckenbach, W. Jiang, J. Am. Chem. Soc. 2018, 140, 13466–13477. |
| Link: | https://doi.org/10.1021/jacs.8b09157 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Nitromethane (1.1764705882352942 M) and syn-Amide Naphthotube (0 — 2.3529411764705883 M).
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