Interaction Scheme
Molecule
1-(Phenoxathiin-3-yl)ethan-1-one
Host
β-CD
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 7728.0 | ± 1159.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -22.19 | ± 0.37 | -5.3 | ± 0.09 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | |||
| Assay Type: | Direct Binding Assay | |||
| Technique: | Fluorescence | |||
| 𝛌em | = | 505.0 nm | ||
| Ibound⁄Ifree | = | 12.0 | ||
Detailed information about the solvation.
| Solvent System | Complex Mixture | |
| Solvents | water | 90.0 % |
| methanol | 10.0 % | |
Please find here information about the dataset this interaction is part of.
| Citation: |
M. Oana, M. Hillebrand, A. Tintaru, D. Gavriliu, O. Maior, SupraBank 2024, Spectral Study and Molecular Modeling of the Inclusion Complexes of β-Cyclodextrin with Some Phenoxathiin Derivatives (dataset). https://doi.org/10.34804/supra.20210928341 |
| Link: | https://doi.org/10.34804/supra.20210928341 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
M. Oana, A. Tintaru, D. Gavriliu, O. Maior, M. Hillebrand, J. Phys. Chem. B 2001, 106, 257–263. |
| Link: | https://doi.org/10.1021/jp012198v |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-(Phenoxathiin-3-yl)ethan-1-one (0.002587991718426501 M) and β-CD (0 — 0.005175983436853002 M).
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