Interaction

curated

Interaction Scheme

Molecule

Napf6
Sodium hexafluorophosphate

c = 0.0 — 34400.0 µM

Host

Alpha cd
α-CD

c = 2000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 26.0 ± 0.6 M-1
Kd =
logKa = 1.41 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -8.08 ± 0.06 -1.93 ± 0.01
ΔH = -26.44 ± 0.84 -6.32 ± 0.2
-TΔS = 8.37 ± 0.75 2.0 ± 0.18
J mol-1 K-1 cal mol-1 K-1
ΔS = -28.1 ± 2.5 -6.7 ± 0.6
Comment
Please check thermodynamic parameters.
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 Buffer System 50 mM phosphate pH-11.7
Solvents water
Additives Trisodium phosp... 27.4 mM
Disodium phosph... 22.5 mM
Source of Concentration estimated
Total concentration 50.0 mM
pH 11.7
Please find here information about the dataset this interaction is part of.
Citation:

M. R. Sullivan, B. Gibb, W. Yao, D. Tang, H. Ashbaugh, SupraBank 2024, The Thermodynamics of Anion Complexation to Nonpolar Pockets (dataset). https://doi.org/10.34804/supra.2021092842

Link: https://doi.org/10.34804/supra.2021092842
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. R. Sullivan, W. Yao, D. Tang, H. S. Ashbaugh, B. C. Gibb, J. Phys. Chem. B 2018, 122, 1702–1713.

Link: https://doi.org/10.1021/acs.jpcb.7b12259
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Sodium hexafluorophosphate (0.7692307692307693 M) and α-CD (0 — 1.5384615384615385 M).