Interaction Scheme
Molecule
2,3-Diazabicyclo[2.2.1]-hept-2-ene
c = 0.0 — 3000.0 µM
Host
CB6
c = 3000.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1300.0 | ± 130.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| kin= | 11700000.0 | ± 1170000.0 | M-1s-1 |
| kout= | 9000.0 | ± 900.0 | s-1 |
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -17.77 | ± 0.28 | -4.25 | ± 0.07 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
Detailed information about the solvation.
| Solvent System | Complex Mixture | |
| Solvents | Deuterium Oxide | |
| Additives | Sodium sulfate | 200.0 mM |
| Total concentration | 200.0 mM |
Please find here information about the dataset this interaction is part of.
| Citation: |
W. M. Nau, C. Márquez, R. R. Hudgins, SupraBank 2024, Mechanism of Host−Guest Complexation by Cucurbituril (dataset). https://doi.org/10.34804/supra.20210928155 |
| Link: | https://doi.org/10.34804/supra.20210928155 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
C. Márquez, R. R. Hudgins, W. M. Nau, J. Am. Chem. Soc. 2004, 126, 5806–5816. |
| Link: | https://doi.org/10.1021/ja0319846 |
| 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 (0.015384615384615385 M) and CB6 (0 — 0.03076923076923077 M).
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