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Interaction Scheme
Molecule
cis-2,3-Dimethyloxirane
Host
anti-Amide Naphthotube
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 292.0 | ± 29.2 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -14.07 | ± 0.25 | -3.36 | ± 0.06 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| = | 0.34 ppm | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | Deuterium Oxide |
Please find here information about the dataset this interaction is part of.
| Citation: |
H. Ke, W. Jiang, S. Wang, L. Wang, Z. Chen, W. Liu, SupraBank 2025, Molecular Recognition and Chirality Sensing of Epoxides in Water Using Endo-Functionalized Molecular Tubes (dataset). https://doi.org/10.34804/supra.20210928106 |
| Link: | https://doi.org/10.34804/supra.20210928106 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
L.-L. Wang, Z. Chen, W.-E. Liu, H. Ke, S.-H. Wang, W. Jiang, J. Am. Chem. Soc. 2017, 139, 8436–8439. |
| Link: | https://doi.org/10.1021/jacs.7b05021 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of cis-2,3-Dimethyloxirane (0.0684931506849315 M) and anti-Amide Naphthotube (0 — 0.136986301369863 M).
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