Interaction

curated

Interaction Scheme

Molecule

Tetrabutylammonium hexafluorophosphate
Tetrabutylammonium hexafluorophosphate

c = 0.0 — 4148.0 µM

Host

Cyclohexanohemicucurbit 8 uril
Cyclohexanohemi cucurbit[8]uril

c = 400.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.80⋅104 ± 4000.0 M-1
Kd =
logKa = 4.45 ± 0.06
T 15.0 °C ≈ 288 K
Energy kJ mol-1 kcal mol-1
ΔG = -24.53 ± 0.34 -5.86 ± 0.08
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Detailed information about the solvation.
Solvent System Single Solvent
Solvent deuterated methanol
Please find here information about the dataset this interaction is part of.
Citation:

S. Kaabel, J. Adamson, F. Topić, A. Kiesilä, E. Kalenius, M. Öeren, M. Reimund, E. Prigorchenko, A. Lookene, H. J. Reich, K. Rissanen, R. Aav, SupraBank 2024, Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution (dataset). https://doi.org/10.34804/supra.2021092854

Link: https://doi.org/10.34804/supra.2021092854
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. Kaabel, J. Adamson, F. Topić, A. Kiesilä, E. Kalenius, M. Öeren, M. Reimund, E. Prigorchenko, A. Lõokene, H. J. Reich, et al., Chem. Sci. 2017, 8, 2184–2190.

Link: https://doi.org/10.1039/c6sc05058a
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Tetrabutylammonium hexafluorophosphate (0.0007142857142857143 M) and Cyclohexanohemi cucurbit[8]uril (0 — 0.0014285714285714286 M).