Interaction Scheme
Molecule
Trimethylsulfonium
Host
Zorb[4]arene
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 349.0 | ± 29.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -14.51 | ± 0.21 | -3.47 | ± 0.05 |
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 | CD2Cl2 | 50.0 % |
| Acetonitrile-d3 | 50.0 % | |
Please find here information about the dataset this interaction is part of.
| Citation: |
A. Valkonen, K. Rissanen, W. Jiang, L. Yang, F. Pan, S. Lu, SupraBank 2024, A conformationally adaptive macrocycle: conformational complexity and host–guest chemistry of zorb[4]arene (dataset). https://doi.org/10.34804/supra.20230110468 |
| Link: | https://doi.org/10.34804/supra.20230110468 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
L.-P. Yang, S.-B. Lu, A. Valkonen, F. Pan, K. Rissanen, W. Jiang, Beilstein J. Org. Chem. 2018, 14, 1570–1577. |
| Link: | https://doi.org/10.3762/bjoc.14.134 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Trimethylsulfonium (0.05730659025787966 M) and Zorb[4]arene (0 — 0.11461318051575932 M).
Please sign in: customize the simulation by signing in to the SupraBank.
