Interaction

curated

Interaction Scheme

Molecule

Methyl viologen
Methyl viologen

Host

O xylyleneglycoluriltetramer
o-Xylyleneglycoluriltetramer

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3700.0 ± 100.0 M-1
Kd =
logKa = 3.57 ± 0.01
T 40.0 °C ≈ 313 K
Energy kJ mol-1 kcal mol-1
ΔG = -21.39 ± 0.07 -5.11 ± 0.02
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus H-1
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents Formic acid-d2 50.0 %
Deuterium Oxide 50.0 %
Please find here information about the dataset this interaction is part of.
Citation:

V. Sindelar, M. Necas, L. Gilberg, L. Ustrnul, M. Stancl, SupraBank 2024, Synthesis and supramolecular properties of glycoluril tetramer (dataset). https://doi.org/10.34804/supra.20210928122

Link: https://doi.org/10.34804/supra.20210928122
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. Stancl, L. Gilberg, L. Ustrnul, M. Necas, V. Sindelar, Supramolecular Chemistry 2013, 26, 168–172.

Link: https://doi.org/10.1080/10610278.2013.842643
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Methyl viologen (0.005405405405405406 M) and o-Xylyleneglycoluriltetramer (0 — 0.010810810810810811 M).