Interaction

curated

Interaction Scheme

Molecule

Tetrafluoroborate
Tetrafluoroborate

c = 0.0 — 4900.0 µM

Host

Bn12bu1
Bn12BU

c = 480.0 µM

Indicator

Thiocyanate
Thiocyanate

c = 1130.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.00⋅1010 ± 2.00⋅109 M-1
Kd =
logKa = 10.0 ± 0.09
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -57.08 ± 0.5 -13.64 ± 0.12
ΔH = -60.7 ± 6.07 -14.51 ± 1.45
-TΔS = 3.6 0.86
J mol-1 K-1 cal mol-1 K-1
ΔS = -12.1 -2.9
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: cell
Indicator: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent chloroform
Please find here information about the dataset this interaction is part of.
Citation:

V. Havel, V. Sindelar, SupraBank 2024, Anion Binding Inside a Bambus[6]uril Macrocycle in Chloroform (dataset). https://doi.org/10.34804/supra.20210928359

Link: https://doi.org/10.34804/supra.20210928359
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

V. Havel, V. Sindelar, ChemPlusChem 2015, 80, 1601–1606.

Link: https://doi.org/10.1002/cplu.201500345
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Tetrafluoroborate (2.0e-09 M) and Bn12BU (0 — 4.0e-09 M).