Interaction

curated

Interaction Scheme

Molecule

Bromide
Br-

Host

Me12bu
Me12BU

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.79⋅104 M-1
Kd =
logKa = 4.68
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -26.71 -6.38
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 Acetonitrile-d3 50.0 %
Deuterium Oxide 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 Br- (0.0004178854993731718 M) and Me12BU (0 — 0.0008357709987463436 M).