Interaction

curated

Interaction Scheme

Molecule

Paraquat
paraquat ion

c = 0.0 — 30000.0 µM

Host

Tmgu
TMGU

c = 99.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 348.0 ± 75.0 M-1
Kd =
logKa = 2.54 ± 0.1
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -14.51 ± 0.54 -3.47 ± 0.13
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 acetonitrile
Please find here information about the dataset this interaction is part of.
Citation:

V. Sindelar, L. Ludvíková, M. Babiak, P. Klán, D. Heger, T. Fiala, J. Švec, T. Slanina, L. Vetráková, M. Nečas, P. Kulhánek, SupraBank 2024, Bambusuril as a One-Electron Donor for Photoinduced Electron Transfer to Methyl Viologen in Mixed Crystals (dataset). https://doi.org/10.34804/supra.20210928108

Link: https://doi.org/10.34804/supra.20210928108
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

T. Fiala, L. Ludvíková, D. Heger, J. Švec, T. Slanina, L. Vetráková, M. Babiak, M. Nečas, P. Kulhánek, P. Klán, et al., J. Am. Chem. Soc. 2017, 139, 2597–2603.

Link: https://doi.org/10.1021/jacs.6b08589
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of paraquat ion (0.05747126436781609 M) and TMGU (0 — 0.11494252873563218 M).