Interaction Scheme

Molecule

3 %28%28perfluorophenyl%29methyl%29 1 vinyl 1h imidazol 3 ium
5FBVI

c = 1000.0 µM

Host

Cb8
CB8

c = 50.0 µM

Cofactor

3 %28%28perfluorophenyl%29methyl%29 1 vinyl 1h imidazol 3 ium
5FBVI

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 700.0 ± 100.0 M-1
Kd =
logKa = 2.85 ± 0.06
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -16.24 ± 0.36 -3.88 ± 0.09
ΔH = -44.1 ± 2.0 -10.54 ± 0.48
-TΔS = 27.9 ± 2.2 6.67 ± 0.53
J mol-1 K-1 cal mol-1 K-1
ΔS = -93.6 ± 7.4 -22.4 ± 1.8
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
cmolecule = 1000.0 𝜇M    syringe
cpartner = 50.0 𝜇M    cell
Cofactor: cell
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
Export: BibTex | RIS | EndNote
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 5FBVI (0.02857142857142857 M) and CB8 (0 — 0.05714285714285714 M).