Interaction

curated

Interaction Scheme

Molecule

Bromide
Br-

Host

Peg bu
PEG12BU

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.30⋅105 M-1
Kd =
logKa = 5.11 ± NaN
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -29.19 ± NaN -6.98 ± NaN
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 water
pH 7.0
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 Br- (0.00015384615384615385 M) and PEG12BU (0 — 0.0003076923076923077 M).