Interaction Scheme
Molecule
Pyrene
c = 5000.0 µM
Host
Macrobicyclic cyclophane
c = 1500.0 — 15000.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1100.0 | M-1 | |
| Kd = | |||
| logKa = | |||
| T | 30.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -17.65 | -4.22 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| Nucleus | 1H | ||
Detailed information about the solvation.
| Solvent System | Complex Mixture | |
| Solvents | N,N-Dimethyleth... | 90.0 % |
| DMSO-d6 | 10.0 % | |
Please find here information about the dataset this interaction is part of.
| Citation: |
D. B. Smithrud, F. Diederich, SupraBank 2024, Strength of molecular complexation of apolar solutes in water and in organic solvents is predictable by linear free energy relationships: a general model for solvation effects on apolar binding (dataset). https://doi.org/10.34804/supra.20210928319 |
| Link: | https://doi.org/10.34804/supra.20210928319 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
D. B. Smithrud, F. Diederich, J. Am. Chem. Soc. 1990, 112, 339–343. |
| Link: | https://doi.org/10.1021/ja00157a052 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Pyrene (0.01818181818181818 M) and Macrobicyclic cyclophane (0 — 0.03636363636363636 M).
Please sign in: customize the simulation by signing in to the SupraBank.
