Interaction Scheme
Molecule
Sodium thiocyanate
c = 0.0 — 47400.0 µM
Host
permethylated α-cyclodextrin
c = 1000.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 26.0 | ± 0.5 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -8.08 | ± 0.05 | -1.93 | ± 0.01 |
| ΔH | = | -46.02 | ± 0.46 | -11.0 | ± 0.11 |
| -TΔS | = | 37.91 | ± 0.46 | 9.06 | ± 0.11 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -127.2 | ± 1.5 | -30.4 | ± 0.4 |
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: | syringe | ||
Detailed information about the solvation.
| Solvent System | Buffer System | 50 mM phosphate pH-11.7 |
| Solvents | water | |
| Additives | Trisodium phosp... | 27.4 mM |
| Disodium phosph... | 22.5 mM | |
| Source of Concentration | estimated | |
| Total concentration | 50.0 mM | |
| pH | 11.7 |
Please find here information about the dataset this interaction is part of.
| Citation: |
M. R. Sullivan, B. Gibb, W. Yao, D. Tang, H. Ashbaugh, SupraBank 2024, The Thermodynamics of Anion Complexation to Nonpolar Pockets (dataset). https://doi.org/10.34804/supra.2021092842 |
| Link: | https://doi.org/10.34804/supra.2021092842 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
M. R. Sullivan, W. Yao, D. Tang, H. S. Ashbaugh, B. C. Gibb, J. Phys. Chem. B 2018, 122, 1702–1713. |
| Link: | https://doi.org/10.1021/acs.jpcb.7b12259 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Sodium thiocyanate (0.7692307692307693 M) and permethylated α-cyclodextrin (0 — 1.5384615384615385 M).
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