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

Cofactor

3 benzyl 1 vinyl 1h imidazol 3 ium
BVI

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.40⋅105 ± 1.00⋅104 M-1
Kd =
logKa = 5.15 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -29.37 ± 0.18 -7.02 ± 0.04
ΔH = -50.8 ± 3.3 -12.14 ± 0.79
-TΔS = 21.4 ± 3.2 5.11 ± 0.76
J mol-1 K-1 cal mol-1 K-1
ΔS = -71.8 ± 10.7 -17.2 ± 2.6
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 BVI (0.00014285714285714287 M) and CB8 (0 — 0.00028571428571428574 M).