Interaction Scheme

Molecule

1 2 dihydroxybenzene
Pyrocatechol

Host

Cyclobis%28paraquat 1 4 phenylene%29 tetrakis%28hexafluorophosphate%29
Cyclobis(paraquat-1,4-phenylene) tetrakis(hexaf...

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3850.0 ± 337.0 M-1
Kd =
logKa = 3.59 ± 0.04
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -20.47 ± 0.22 -4.89 ± 0.05
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Absorbance
𝛌abs = 444.0 nm
Detailed information about the solvation.
Solvent System Buffer System 300 mM phosphate pH-7
Solvents water
Source of Concentration estimated
Total concentration 300.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

A. E. Kaifer, J. F. Stoddart, A. R. Bernardo, SupraBank 2024, Cyclobis(paraquat-p-phenylene) as a synthetic receptor for electron-rich aromatic compounds: electrochemical and spectroscopic studies of neurotransmitter binding (dataset). https://doi.org/10.34804/supra.20210928399

Link: https://doi.org/10.34804/supra.20210928399
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

A. R. Bernardo, J. F. Stoddart, A. E. Kaifer, J. Am. Chem. Soc. 1992, 114, 10624–10631.

Link: https://doi.org/10.1021/ja00052a069
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Pyrocatechol (0.005194805194805195 M) and Cyclobis(paraquat-1,4-phenylene) tetrakis(hexafluorophosphate) (0 — 0.01038961038961039 M).