Interaction Scheme
Molecule
N-(2-iodobenzyl)-1-(2-iodophenyl)-N,N-dimethylm...
Host
per-Butyl Oxatub[4]arene
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 39.0 | ± 2.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -9.08 | ± 0.13 | -2.17 | ± 0.03 |
- Comment
- Counter ion is hexafluorophosphate anion.
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| Nucleus | H-1 | ||
Detailed information about the solvation.
| Solvent System | Complex Mixture | |
| Solvents | Acetonitrile-d3 | 50.0 % |
| CD2Cl2 | 50.0 % | |
Please find here information about the dataset this interaction is part of.
| Citation: |
L. Yang, W. Jiang, F. Jia, D. Li, SupraBank 2024, Electronic Substituent Effects of Guests on the Conformational Network and Binding Behavior of Oxatub[4]arene (dataset). https://doi.org/10.34804/supra.20230308470 |
| Link: | https://doi.org/10.34804/supra.20230308470 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
F. Jia, L.-P. Yang, D.-H. Li, W. Jiang, J. Org. Chem. 2017, 82, 10444–10449. |
| Link: | https://doi.org/10.1021/acs.joc.7b01914 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of N-(2-iodobenzyl)-1-(2-iodophenyl)-N,N-dimethylmethanaminium (0.5128205128205128 M) and per-Butyl Oxatub[4]arene (0 — 1.0256410256410255 M).
Please sign in: customize the simulation by signing in to the SupraBank.
