Interaction

curated

Interaction Scheme

Molecule

Iodide
I-

Host

Me12bu
Me12BU

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 8.90⋅105 M-1
Kd =
logKa = 5.95
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -33.96 -8.12
Comment
Bambusuril is protonated.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents Deuterium Oxide 50.0 %
Acetonitrile-d3 50.0 %
Please find here information about the dataset this interaction is part of.
Citation:

V. Sindelar, M. Stancl, J. Svec, SupraBank 2024, Novel Supramolecular Hosts Based on Linear and Cyclic Oligomers of Glycoluril (dataset). https://doi.org/10.34804/supra.20210928101

Link: https://doi.org/10.34804/supra.20210928101
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. Stancl, J. Svec, V. Sindelar, Isr. J. Chem. 2011, 51, 592–599.

Link: https://doi.org/10.1002/ijch.201100028
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of I- (2.2471910112359552e-05 M) and Me12BU (0 — 4.4943820224719104e-05 M).