Interaction

curated

Interaction Scheme

Molecule

1 %28%28perfluorophenyl%29methyl%29pyridin 1 ium
5FBPy

c = 1000.0 µM

Host

Cb8
CB8

c = 50.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.72⋅106 ± 1.30⋅106 M-1
Kd =
logKa = 6.67 ± 0.12
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -38.1 ± 0.7 -9.11 ± 0.17
ΔH = -36.2 ± 0.3 -8.65 ± 0.07
-TΔS = -1.8 ± 0.9 -0.43 ± 0.22
J mol-1 K-1 cal mol-1 K-1
ΔS = 6.0 ± 3.0 1.4 ± 0.7
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 Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

Z. Huang, X. Chen, G. Wu, P. METRANGOLO, D. Whitaker, J. A. McCune, O. Scherman, SupraBank 2024, Host-Enhanced Phenyl-Perfluorophenyl Polar−π Interactions (dataset). https://doi.org/10.34804/supra.2021092821

Link: https://doi.org/10.34804/supra.2021092821
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Z. Huang, X. Chen, G. Wu, P. Metrangolo, D. Whitaker, J. A. McCune, O. A. Scherman, J. Am. Chem. Soc. 2020, 142, 7356–7361.

Link: https://doi.org/10.1021/jacs.0c02275
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 5FBPy (4.23728813559322e-06 M) and CB8 (0 — 8.47457627118644e-06 M).