Interaction

curated

Interaction Scheme

Molecule

Chloride
Cl-

Host

Me12bu
Me12BU

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 776.25 M-1
Kd =
logKa = 2.89
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -16.5 -3.94
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:

M. Singh, E. Solel, E. Keinan, O. Reany, SupraBank 2024, Dual-Functional Semithiobambusurils (dataset). https://doi.org/10.34804/supra.20210928136

Link: https://doi.org/10.34804/supra.20210928136
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. Singh, E. Solel, E. Keinan, O. Reany, Chem. Eur. J. 2014, 21, 536–540.

Link: https://doi.org/10.1002/chem.201404210
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Cl- (0.02576489533011272 M) and Me12BU (0 — 0.05152979066022544 M).