Interaction Scheme
Molecule
Barium nitrate
c = 0.0 — 131.65 µM
Host
CB5
c = 125.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 2.77⋅106 | ± 6.40⋅105 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 10.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -34.92 | ± 0.55 | -8.35 | ± 0.13 |
| ΔH | = | -19.6 | ± 1.0 | -4.68 | ± 0.24 |
| -TΔS | = | -15.3 | ± 1.0 | -3.66 | ± 0.24 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 54.0 | ± 3.5 | 12.9 | ± 0.8 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | MicroCal PEAQ-ITC | ||
| VCell | = | 200.0 𝜇L | |
| VSyringe | = | 40.0 𝜇L | |
| cmolecule | = | 855.0 𝜇M syringe | |
| cpartner | = | 125.0 𝜇M cell | |
| Ninjection | = | 13 | |
| Vinjection | = | 3.0 𝜇L | |
| Vinit | = | 0.4 𝜇L | |
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | water |
Please find here information about the dataset this interaction is part of.
| Citation: |
L. Biczok, S. Zhang, L. M. Grimm, Z. Miskolczy, F. Biedermann, W. Nau, SupraBank 2025, Binding affinities of cucurbit[n]urils with cations (dataset). https://doi.org/10.34804/supra.2021092849 |
| Link: | https://doi.org/10.34804/supra.2021092849 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
S. Zhang, L. Grimm, Z. Miskolczy, L. Biczók, F. Biedermann, W. M. Nau, Chem. Commun. 2019, 55, 14131–14134. |
| Link: | https://doi.org/10.1039/C9CC07687E |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Barium nitrate (7.220216606498195e-06 M) and CB5 (0 — 1.444043321299639e-05 M).
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