Interaction

curated

Interaction Scheme

Molecule

Untitled
La3+

Host

Scx4
sCx4

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.70⋅104 M-1
Kd =
logKa = 4.23
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -24.14 -5.77
ΔH = 9.2 ± 0.1 2.2 ± 0.02
-TΔS = -33.3 ± 0.4 -7.96 ± 0.1
J mol-1 K-1 cal mol-1 K-1
ΔS = 111.7 ± 1.3 26.7 ± 0.3
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
pH 2.0
Please find here information about the dataset this interaction is part of.
Citation:

A. Ghoufi, L. Pison, J. P. Morel, N. Morel-Desrosiers, C. Bonal, P. Malfreyt, SupraBank 2024, Computational and Experimental Investigations of Supramolecular Assemblies of p-Sulfonatocalix[4]arene Organized by Weak Forces (dataset). https://doi.org/10.34804/supra.20210928393

Link: https://doi.org/10.34804/supra.20210928393
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

A. Ghoufi, L. Pison, J. P. Morel, N. Morel-Desrosiers, C. Bonal, P. Malfreyt, J. Phys. Chem. B 2007, 111, 11478–11485.

Link: https://doi.org/10.1021/jp0721245
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of La3+ (0.001177687069702587 M) and sCx4 (0 — 0.002355374139405174 M).