Interaction

curated

Interaction Scheme

Molecule

Untitled
1-Fluoroadamantane

Host

Pe mb
Phenethyl Metabasket

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka < 5.0 M-1
Kd <
logKa < 0.7
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG > -3.99 -0.95
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 Chloroform-D
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
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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
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-Fluoroadamantane (4.0 M) and Phenethyl Metabasket (0 — 8.0 M).