Interaction

curated

Interaction Scheme

Molecule

1 methyl 3 %28%28perfluorophenyl%29methyl%29 1h imidazol 3 ium
5FBMI

c = 1000.0 µM

Host

Cb8
CB8

c = 50.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.00⋅106 ± 2.12⋅106 M-1
Kd =
logKa = 6.85 ± 0.14
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -39.07 ± 0.78 -9.34 ± 0.19
ΔH = -40.0 ± 0.5 -9.56 ± 0.12
-TΔS = 1.0 ± 0.3 0.24 ± 0.07
J mol-1 K-1 cal mol-1 K-1
ΔS = -3.4 ± 1.0 -0.8 ± 0.2
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 5FBMI (2.8571428571428573e-06 M) and CB8 (0 — 5.7142857142857145e-06 M).