Interaction Scheme
Molecule
1,1',1''-((benzene-1,1,1',1''-((benzene-1,3,5-t...
Host
Tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyl...
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.73⋅105 | ± 1.80⋅104 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -29.9 | ± 0.26 | -7.15 | ± 0.06 |
| ΔH | = | -67.4 | -16.11 | ||
| -TΔS | = | 37.5 | 8.96 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -125.8 | -30.1 | ||
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 | acetonitrile | 50.0 % |
| chloroform | 50.0 % | |
| chloroform | ||
Please find here information about the dataset this interaction is part of.
| Citation: |
K. Nowosinski, L. K. S. von Krbek, N. L. Traulsen, C. A. Schalley, SupraBank 2025, Thermodynamic Analysis of Allosteric and Chelate Cooperativity in Di- and Trivalent Ammonium/Crown-Ether Pseudorotaxanes (dataset). https://doi.org/10.34804/supra.20210928210 |
| Link: | https://doi.org/10.34804/supra.20210928210 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
K. Nowosinski, L. K. S. von Krbek, N. L. Traulsen, C. A. Schalley, Org. Lett. 2015, 17, 5076–5079. |
| Link: | https://doi.org/10.1021/acs.orglett.5b02592 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,1',1''-((benzene-1,1,1',1''-((benzene-1,3,5-triyltris(oxy))tris(benzene-4,1-diyl))tris(N-benzylmethanaminium) (0.00011560693641618497 M) and Tris[2,3-quinoxalinediylbis(oxyethyleneoxyethyleneoxyethyleneoxy)]triphenylene (0 — 0.00023121387283236994 M).
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