Interaction Scheme

Molecule

Untitled
4-HAB

Host

Beta cd
β-CD

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 339.0 ± 6.0 M-1
Kd =
logKa = 2.53 ± 0.01
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -14.44 ± 0.04 -3.45 ± 0.01
ΔH = -24.2 ± 0.2 -5.78 ± 0.05
-TΔS = 9.8 2.34
J mol-1 K-1 cal mol-1 K-1
ΔS = -32.9 -7.9
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 Buffer System 100 mM phosphate 20% EtOH pH-7.2
Solvents water 80.0 %
ethanol 20.0 %
Additives Disodium hydrog...
Sodium dihydrog...
Source of Concentration real
Total concentration 100.0 mM
pH 7.2
Please find here information about the dataset this interaction is part of.
Citation:

D. Guo, Y. Liu, F. Ding, J. Shi, SupraBank 2024, Unique Regioselective Binding of Permethylated β-Cyclodextrin with Azobenzene Derivatives (dataset). https://doi.org/10.34804/supra.20210928242

Link: https://doi.org/10.34804/supra.20210928242
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. Shi, D.-S. Guo, F. Ding, Y. Liu, Eur. J. Org. Chem. 2009, 2009, 923–931.

Link: https://doi.org/10.1002/ejoc.200800829
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 4-HAB (0.058997050147492625 M) and β-CD (0 — 0.11799410029498525 M).