Interaction

curated

Interaction Scheme

Molecule

Chloride
Cl-

Host

Me12bu
Me12BU

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 780.0 ± M-1
Kd =
logKa = 2.89 ± 0.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -16.51 ± 0.0 -3.95 ± 0.0
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
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:

A. E. Kaifer, V. Sindelar, P. Klán, J. Svec, W. Li, M. Dusek, K. Fejfarova, P. Stacko, E. Hudeckova, SupraBank 2024, Anion-Free Bambus[6]uril and Its Supramolecular Properties (dataset). https://doi.org/10.34804/supra.20210928386

Link: https://doi.org/10.34804/supra.20210928386
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. Svec, M. Dusek, K. Fejfarova, P. Stacko, P. Klán, A. E. Kaifer, W. Li, E. Hudeckova, V. Sindelar, Chem. Eur. J. 2011, 17, 5605–5612.

Link: https://doi.org/10.1002/chem.201003683
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Cl- (0.02564102564102564 M) and Me12BU (0 — 0.05128205128205128 M).