Interaction

curated

Interaction Scheme

Molecule

3 benzyl 1 vinyl 1h imidazol 3 ium
BVI

c = 1000.0 µM

Host

Cb8
CB8

c = 50.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.40⋅105 ± 5.00⋅104 M-1
Kd =
logKa = 5.64 ± 0.05
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -32.21 ± 0.28 -7.7 ± 0.07
ΔH = -27.5 ± 0.9 -6.57 ± 0.22
-TΔS = -4.7 ± 1.0 -1.12 ± 0.24
J mol-1 K-1 cal mol-1 K-1
ΔS = 15.8 ± 3.4 3.8 ± 0.8
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 2025, 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 BVI (4.545454545454545e-05 M) and CB8 (0 — 9.09090909090909e-05 M).