Interaction Scheme
Molecule
Adamantane-1-carbonitrile
Host
Phenethyl Metabasket
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 36.0 | M-1 | |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -8.88 | -2.12 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| Nucleus | 1H | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | TOLUENE-D8 |
Please find here information about the dataset this interaction is part of.
| Citation: |
C. L. D. Gibb, B. C. Gibb, E. D. Stevens, SupraBank 2024, C-H···X−R (X = Cl, Br, and I) Hydrogen Bonds Drive the Complexation Properties of a Nanoscale Molecular Basket (dataset). https://doi.org/10.34804/supra.20210928112 |
| Link: | https://doi.org/10.34804/supra.20210928112 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
C. L. D. Gibb, E. D. Stevens, B. C. Gibb, J. Am. Chem. Soc. 2001, 123, 5849–5850. |
| Link: | https://doi.org/10.1021/ja005931p |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Adamantane-1-carbonitrile (0.5555555555555556 M) and Phenethyl Metabasket (0 — 1.1111111111111112 M).
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