Interaction

curated

Interaction Scheme

Molecule

Chloride
Cl-

c = 0.0 — 280.0 µM

Host

Fluoro2
3,5-trifluoromethylbenzyl-BU

c = 71.0 µM

Indicator

Thiocyanate
Thiocyanate

c = 790.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6.00⋅1010 ± 1.00⋅1010 M-1
Kd =
logKa = 10.78 ± 0.07
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -62.55 ± 0.42 -14.95 ± 0.1
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus H-1
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Acetonitrile-d3
Please find here information about the dataset this interaction is part of.
Citation:

H. Valkenier, O. Akrawi, P. Jurček, K. Sleziaková, T. Lízal, K. Bartik, V. Šindelář, SupraBank 2024, Fluorinated Bambusurils as Highly Effective and Selective Transmembrane Cl−/HCO3− Antiporters (dataset). https://doi.org/10.34804/supra.2021092826

Link: https://doi.org/10.34804/supra.2021092826
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H. Valkenier, O. Akrawi, P. Jurček, K. Sleziaková, T. Lízal, K. Bartik, V. Šindelář, Chem 2019, 5, 429–444.

Link: https://doi.org/10.1016/j.chempr.2018.11.008
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Cl- (3.333333333333333e-10 M) and 3,5-trifluoromethylbenzyl-BU (0 — 6.666666666666666e-10 M).