Interaction Scheme
Molecule
Br-
Host
Methylated Propanediurea Clip
Indicator
Tetrabutylammonium
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 25.8 | M-1 | |
| Kd = | |||
| logKa = | |||
| T | 30.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -8.19 | -1.96 |
- Comment
- Relative binding constant. TBA competes for the anion.
These are the specifications of the determination of the experimental results.
| Detection Method: | Competitive | ||
| Assay Type: | Competitive Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| Nucleus | 1H | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | Dichloromethane-d2 |
Please find here information about the dataset this interaction is part of.
| Citation: |
V. Sindelar, M. Necas, T. Lizal, L. Ustrnul, SupraBank 2025, Propanediurea-Based Molecular Clips Bind Halide Anions: An Insight into the Mechanism of Cucurbituril Formation (dataset). https://doi.org/10.34804/supra.20210928100 |
| Link: | https://doi.org/10.34804/supra.20210928100 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
T. Lizal, L. Ustrnul, M. Necas, V. Sindelar, J. Org. Chem. 2016, 81, 8906–8910. |
| Link: | https://doi.org/10.1021/acs.joc.6b01602 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Br- (0.7751937984496123 M) and Methylated Propanediurea Clip (0 — 1.5503875968992247 M).
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