Interaction Scheme
Molecule
bis(acetoxy)iodate(I)
Host
Bn12BU
Indicator
Tetrabutylammonium hexafluorophosphate
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.44⋅107 | M-1 | |
| Kd = | |||
| logKa = | |||
| T | 30.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -41.55 | -9.93 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Competitive | ||
| Assay Type: | Competitive Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | Chloroform-D |
Please find here information about the dataset this interaction is part of.
| Citation: |
V. Sindelar, V. Havel, M. Nečas, M. Kandrnálová, Z. Kokan, SupraBank 2024, Hypervalent Iodine Based Reversible Covalent Bond in Rotaxane Synthesis (dataset). https://doi.org/10.34804/supra.20210928277 |
| Link: | https://doi.org/10.34804/supra.20210928277 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
M. Kandrnálová, Z. Kokan, V. Havel, M. Nečas, V. Šindelář, Angew. Chem. Int. Ed. 2019, 58, 18182–18185. |
| Link: | https://doi.org/10.1002/anie.201908953 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of bis(acetoxy)iodate(I) (1.388888888888889e-06 M) and Bn12BU (0 — 2.777777777777778e-06 M).
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