Interaction Scheme

Molecule

Untitled
2-Chlorophenol

c = 1000.0 µM

Host

Cb8
CB8

c = 100.0 µM

Cofactor

Methyl viologen
Methyl viologen

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.90⋅104 ± 5000.0 M-1
Kd =
logKa = 4.9 ± 0.03
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.96 ± 0.16 -6.68 ± 0.04
ΔH = -43.3 ± 1.2 -10.35 ± 0.29
-TΔS = 15.3 ± 1.4 3.66 ± 0.33
J mol-1 K-1 cal mol-1 K-1
ΔS = -51.3 ± 4.7 -12.3 ± 1.1
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: cell
Cofactor: cell
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-7.0
Solvents water
Source of Concentration
Total concentration 10.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

W. M. Nau, O. A. Scherman, F. Biedermann, A. De Simone, M. Vendruscolo, SupraBank 2024, Cucurbit[8]uril and Blue-Box: High-Energy Water Release Overwhelms Electrostatic Interactions (dataset). https://doi.org/10.34804/supra.20210928368

Link: https://doi.org/10.34804/supra.20210928368
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

F. Biedermann, M. Vendruscolo, O. A. Scherman, A. De Simone, W. M. Nau, J. Am. Chem. Soc. 2013, 135, 14879–14888.

Link: https://doi.org/10.1021/ja407951x
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 2-Chlorophenol (0.00025316455696202533 M) and CB8 (0 — 0.0005063291139240507 M).