Interaction Scheme
Molecule
Cyanide
c = 0.0 — 500.0 µM
Host
Bn12BU
c = 50.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 9.80⋅106 | ± 1.96⋅106 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -39.91 | ± 0.5 | -9.54 | ± 0.12 |
| ΔH | = | -49.5 | ± 4.95 | -11.83 | ± 1.18 |
| -TΔS | = | 9.6 | 2.29 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -32.2 | -7.7 | ||
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Molecule: | syringe | ||
| Partner: | cell | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | chloroform |
Please find here information about the dataset this interaction is part of.
| Citation: |
V. Havel, V. Sindelar, SupraBank 2024, Anion Binding Inside a Bambus[6]uril Macrocycle in Chloroform (dataset). https://doi.org/10.34804/supra.20210928359 |
| Link: | https://doi.org/10.34804/supra.20210928359 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
V. Havel, V. Sindelar, ChemPlusChem 2015, 80, 1601–1606. |
| Link: | https://doi.org/10.1002/cplu.201500345 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Cyanide (2.040816326530612e-06 M) and Bn12BU (0 — 4.081632653061224e-06 M).
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