Interaction Scheme

Molecule

Untitled
Pyrene

c = 0.85 µM

Host

Cyclophane
Macrobicyclic cyclophane

c = 1.6 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.20⋅105 M-1
Kd =
logKa = 5.62
T 30.0 °C 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -32.64 -7.8
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Fluorescence
𝛌ex = 341.0 nm
𝛌em = 394.0 nm
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents 2,2,2-trifluoro... 99.0 %
dimethyl sulfoxide 1.0 %
Please find here information about the dataset this interaction is part of.
Citation:

D. B. Smithrud, F. Diederich, SupraBank 2024, Strength of molecular complexation of apolar solutes in water and in organic solvents is predictable by linear free energy relationships: a general model for solvation effects on apolar binding (dataset). https://doi.org/10.34804/supra.20210928319

Link: https://doi.org/10.34804/supra.20210928319
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

D. B. Smithrud, F. Diederich, J. Am. Chem. Soc. 1990, 112, 339–343.

Link: https://doi.org/10.1021/ja00157a052
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Pyrene (4.761904761904762e-05 M) and Macrobicyclic cyclophane (0 — 9.523809523809524e-05 M).