Interaction Scheme
Molecule
benzene
Host
Tetrahydropyridazinophthalazine-tetraone-CB6
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 6900.0 | ± 1100.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 22.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -21.69 | ± 0.39 | -5.18 | ± 0.09 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | |||
| Assay Type: | Direct Binding Assay | |||
| Technique: | Fluorescence | |||
| 𝛌ex | = | 330.0 nm | ||
| 𝛌em | = | 525.0 nm | ||
Detailed information about the solvation.
| Solvent System | Buffer System | 50 mM acetate pH-4.74 |
| Solvents | water | 100.0 % |
| Additives | acetic acid | 25.3 mM |
| Sodium acetate | 24.7 mM | |
| Source of Concentration | ||
| Total concentration | 50.0 mM | |
| pH | 4.74 |
Please find here information about the dataset this interaction is part of.
| Citation: |
L. Isaacs, J. Lagona, B. D. Wagner, SupraBank 2024, Molecular-Recognition Properties of a Water-Soluble Cucurbit[6]uril Analogue (dataset). https://doi.org/10.34804/supra.20210928192 |
| Link: | https://doi.org/10.34804/supra.20210928192 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
J. Lagona, B. D. Wagner, L. Isaacs, J. Org. Chem. 2006, 71, 1181–1190. |
| Link: | https://doi.org/10.1021/jo052294i |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of benzene (0.002898550724637681 M) and Tetrahydropyridazinophthalazine-tetraone-CB6 (0 — 0.005797101449275362 M).
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