Interaction

curated

Interaction Scheme

Molecule

Phosphorus hexafluoride ion
Hexafluorophosphate

c = 0.0 — 10000.0 µM

Host

Nietschke
Iron(II) tris(pyridylimine) chromophore

c = 780.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.30⋅106 ± 2.60⋅105 M-1
Kd =
logKa = 6.11 ± 0.09
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -34.9 ± 0.5 -8.34 ± 0.12
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Δδbound = 1.2 ppm
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:

Y. R. Hristova, M. M. J. Smulders, J. K. Clegg, B. Breiner, J. R. Nitschke, SupraBank 2024, Selective anion binding by a “Chameleon” capsule with a dynamically reconfigurable exterior (dataset). https://doi.org/10.34804/supra.20210928200

Link: https://doi.org/10.34804/supra.20210928200
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Y. R. Hristova, M. M. J. Smulders, J. K. Clegg, B. Breiner, J. R. Nitschke, Chem. Sci. 2011, 2, 638–641.

Link: https://doi.org/10.1039/C0SC00495B
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Hexafluorophosphate (1.5384615384615384e-05 M) and Iron(II) tris(pyridylimine) chromophore (0 — 3.076923076923077e-05 M).