Interaction

uncurated

Interaction Scheme

Molecule

Compound
CORONENE

c = 0.0 — 4.87 µM

Host

L valinol perylene diimide malonate macrocycle

c = 5.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.59⋅104 ± 666.7 M-1
Kd =
logKa = 4.88 ± 0.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.86 ± 0.02 -6.66 ± 0.0
Comment
http://app.supramolecular.org/bindfit/view/f9504792-696c-4382-ae80-d339c42c12e2
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Fluorescence
𝛌ex = 570.0 nm
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 (0.0002635339160243906 M) and L-Valinol-Perylene-Diimide-Malonate Macrocycle (0 — 0.0005270678320487812 M).