Interaction Scheme
Molecule
2,3-Diazabicyclo[2.2.1]-hept-2-ene
Host
sCx4-4C
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 870.0 | ± | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -16.78 | ± 0.0 | -4.01 | ± 0.0 |
| ΔH | = | -1.01 | ± 0.12 | -0.24 | ± 0.03 |
| -TΔS | = | -15.8 | ± 0.28 | -3.78 | ± 0.07 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 53.0 | ± 0.9 | 12.7 | ± 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 | ||
| Molecule: | syringe | ||
| Partner: | syringe | ||
Detailed information about the solvation.
| Solvent System | Complex Mixture |
| Solvents | water |
| Additives | Sodium hydroxide |
| pH | 6.0 |
Please find here information about the dataset this interaction is part of.
| Citation: |
D. Guo, Y. Liu, W. M. Nau, J. Cui, V. D. Uzunova, K. Wang, SupraBank 2024, Effect of Lower-Rim Alkylation ofp-Sulfonatocalix[4]arene on the Thermodynamics of Host-Guest Complexation (dataset). https://doi.org/10.34804/supra.2021092844 |
| Link: | https://doi.org/10.34804/supra.2021092844 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
J. Cui, V. D. Uzunova, D.-S. Guo, K. Wang, W. M. Nau, Y. Liu, Eur. J. Org. Chem. 2010, 2010, 1704–1710. |
| Link: | https://doi.org/10.1002/ejoc.200901361 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 2,3-Diazabicyclo[2.2.1]-hept-2-ene (0.022988505747126436 M) and sCx4-4C (0 — 0.04597701149425287 M).
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