Interaction

uncurated

Interaction Scheme

Molecule

Compound
CORONENE

c = 1.0 — 96.0 µM

Host

L valinol perylene diimide malonate macrocycle

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.67⋅104 ± 678.8 M-1
Kd =
logKa = 4.67 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -26.65 ± 0.04 -6.37 ± 0.01
Comment
http://app.supramolecular.org/bindfit/view/435c3f9d-2089-401b-90b7-1bd2bfbadb4c
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Circular Dichroism
Detailed information about the solvation.
Solvent System Single Solvent
Solvent chloroform
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 CORONENE (0.0004279827077866746 M) and L-Valinol-Perylene-Diimide-Malonate Macrocycle (0 — 0.0008559654155733492 M).