Interaction

uncurated

Interaction Scheme

Molecule

Untitled
Pyrene

c = 0.0 — 5500.0 µM

Host

Di tbdms l valinol pdi 2

c = 10.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 48.0 ± 1.94 M-1
Kd =
logKa = 1.68 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -9.6 ± 0.1 -2.29 ± 0.02
Comment
http://app.supramolecular.org/bindfit/view/37585cb0-3038-4232-9888-15f08e7dcce5
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 (0.4166666666666667 M) and Di-TBDMS-LValinol-PDI Malonate (0 — 0.8333333333333334 M).