Interaction

uncurated

Interaction Scheme

Molecule

Untitled
Pyrene

c = 0.0 — 5000.0 µM

Host

L valinol perylene diimide malonate macrocycle

c = 5.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 111.11 ± 1.06 M-1
Kd =
logKa = 2.05 ± 0.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -11.68 ± 0.02 -2.79 ± 0.0
Comment
http://app.supramolecular.org/bindfit/view/94580575-6148-4d63-9b3e-2b66c6f9e91e
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Absorbance
Detailed information about the solvation.
Solvent System Single Solvent
Solvent toluene
Please find here information about the dataset this interaction is part of.
Citation:

D. Hartmann, S. E. Penty, M. A. Zwijnenburg, R. Pal, T. Barendt, SupraBank 2025, A Bis‐Perylene Diimide Macrocycle Chiroptical Switch (dataset). https://doi.org/10.34804/supra.20250414602

Link: https://doi.org/10.34804/supra.20250414602
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

D. Hartmann, S. E. Penty, M. A. Zwijnenburg, R. Pal, T. A. Barendt, Angew Chem Int Ed 2025, 64, DOI 10.1002/anie.202501122.

Link: https://doi.org/%2010.1002/anie.202501122
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Pyrene (0.18000180001800017 M) and L-Valinol-Perylene-Diimide-Malonate Macrocycle (0 — 0.36000360003600035 M).