Interaction Scheme

Molecule

Tetrabutylammonium bromide
TBABr

c = 0.0 — 7760.0 µM

Host

Peg bu
PEG12BU

c = 930.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.90⋅107 M-1
Kd =
logKa = 7.46
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -42.6 -10.18
ΔH = -28.44 -6.8
-TΔS = -14.52 -3.47
J mol-1 K-1 cal mol-1 K-1
ΔS = 48.7 11.6
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 carbon tetrachloride
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
Export: BibTex | RIS | EndNote
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
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of TBABr (6.896551724137931e-07 M) and PEG12BU (0 — 1.3793103448275862e-06 M).