Interaction Scheme

Molecule

Untitled
Pyrene

Host

Cyclophane
Macrobicyclic cyclophane

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 12.0 M-1
Kd =
logKa = 1.08
T 30.0 °C 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -6.26 -1.5
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus H-1
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Benzene-d6
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 (1.6666666666666667 M) and Macrobicyclic cyclophane (0 — 3.3333333333333335 M).