Interaction Scheme
Molecule
Pyrene
c = 0.0 — 1902.44 µM
Host
ExBox.4PF6
c = 1010.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 7160.0 | ± 500.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -22.0 | ± 0.17 | -5.26 | ± 0.04 |
| ΔH | = | -24.43 | ± 0.32 | -5.84 | ± 0.08 |
| -TΔS | = | 2.46 | ± 0.36 | 0.59 | ± 0.09 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -8.3 | ± 1.2 | -2.0 | ± 0.3 |
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | MircoCal VP-ITC | ||
| VCell | = | 1800.0 𝜇L | |
| VSyringe | = | 350.0 𝜇L | |
| cmolecule | = | 15600.0 𝜇M syringe | |
| cpartner | = | 1010.0 𝜇M cell | |
| Ninjection | = | 25 | |
| Vinjection | = | 10.0 𝜇L | |
| Vinit | = | 10.0 𝜇L | |
| Solvent System | Single Solvent |
| Solvent | acetonitrile |
| Citation: |
J. C. Barnes, M. Juríček, N. L. Strutt, M. Frasconi, S. Sampath, M. A. Giesener, P. L. McGrier, C. J. Bruns, C. L. Stern, A. A. Sarjeant, J. F. Stoddart, SupraBank 2025, ExBox: A Polycyclic Aromatic Hydrocarbon Scavenger (dataset). https://doi.org/10.34804/supra.20210928187 |
| Link: | https://doi.org/10.34804/supra.20210928187 |
| Export: | BibTex | RIS | EndNote |
| Citation: |
J. C. Barnes, M. Juríček, N. L. Strutt, M. Frasconi, S. Sampath, M. A. Giesener, P. L. McGrier, C. J. Bruns, C. L. Stern, A. A. Sarjeant, et al., J. Am. Chem. Soc. 2012, 135, 183–192. |
| Link: | https://doi.org/10.1021/ja307360n |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Pyrene (0.002793296089385475 M) and ExBox.4PF6 (0 — 0.00558659217877095 M).
