Interaction Scheme

Molecule

Tetrabutylammonium bromide
TBABr

c = 0.0 — 4820.0 µM

Host

Peg bu
PEG12BU

c = 570.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.80⋅105 M-1
Kd =
logKa = 5.26
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -30.0 -7.17
ΔH = -16.84 -4.02
-TΔS = -13.89 -3.32
J mol-1 K-1 cal mol-1 K-1
ΔS = 46.6 11.1
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Single Solvent
Solvent dimethyl sulfoxide
Please find here information about the dataset this interaction is part of.
Citation:

K. Sleziakova, V. Sindelar, T. Fiala, K. Marsalek, K. Salvadori, SupraBank 2024, Thermodynamics of Halide Binding to a Neutral Bambusuril in Water and Organic Solvents (dataset). https://doi.org/10.34804/supra.20210928376

Link: https://doi.org/10.34804/supra.20210928376
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

T. Fiala, K. Sleziakova, K. Marsalek, K. Salvadori, V. Sindelar, J. Org. Chem. 2018, 83, 1903–1912.

Link: https://doi.org/10.1021/acs.joc.7b02846
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of TBABr (0.00011111111111111112 M) and PEG12BU (0 — 0.00022222222222222223 M).