Interaction Scheme
Molecule
Cetrimonium bromide
c = 0.0 — 215.4 µM
Host
CB8
c = 130.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.05⋅106 | ± 4.00⋅104 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -34.37 | ± 0.09 | -8.21 | ± 0.02 |
| ΔH | = | -27.6 | ± 0.1 | -6.6 | ± 0.02 |
| -TΔS | = | -6.8 | ± 0.2 | -1.63 | ± 0.05 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 22.8 | ± 0.7 | 5.5 | ± 0.2 |
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 VP-ITC | ||
| VCell | = | 1400.0 𝜇L | |
| VSyringe | = | 350.0 𝜇L | |
| cmolecule | = | 2500.0 𝜇M syringe | |
| cpartner | = | 130.0 𝜇M cell | |
| Ninjection | = | 33 | |
| Vinjection | = | 4.0 𝜇L | |
Detailed information about the solvation.
| Solvent System | Complex Mixture | |
| Solvents | water | |
| Additives | Sodium acetate | 50.0 mM |
Please find here information about the dataset this interaction is part of.
| Citation: |
K. Kim, Y. H. Ko, Y. Kim, H. Kim, SupraBank 2024, U-Shaped Conformation of Alkyl Chains Bound to a Synthetic Receptor Cucurbit[8]uril (dataset). https://doi.org/10.34804/supra.20210928125 |
| Link: | https://doi.org/10.34804/supra.20210928125 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
Y. H. Ko, Y. Kim, H. Kim, K. Kim, Chem. Asian J. 2010, 6, 652–657. |
| Link: | https://doi.org/10.1002/asia.201000665 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Cetrimonium bromide (1.9047619047619046e-05 M) and CB8 (0 — 3.809523809523809e-05 M).
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