Interaction

curated

Interaction Scheme

Molecule

Pyridine
Pyridine

Host

Scx4 thia
stCx4

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 448.0 ± 2.0 M-1
Kd =
logKa = 2.65 ± 0.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -15.13 ± 0.01 -3.62 ± 0.0
ΔH = -19.95 ± 0.15 -4.77 ± 0.04
-TΔS = 4.83 ± 0.15 1.15 ± 0.04
J mol-1 K-1 cal mol-1 K-1
ΔS = -16.2 ± 0.5 -3.9 ± 0.1
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 pH-2.0
Solvents water
Additives Sodium dihydrog... 100.0 mM
Phosphoric acid
Source of Concentration
Total concentration 100.0 mM
pH 2.0
Please find here information about the dataset this interaction is part of.
Citation:

D. Guo, Y. Liu, F. Ding, E. Yang, Y. Chen, SupraBank 2024, Molecular Selective Binding of Pyridinium Guest Ions by Water-Soluble Calix[4]arenes (dataset). https://doi.org/10.34804/supra.20210928221

Link: https://doi.org/10.34804/supra.20210928221
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Y. Liu, E.-C. Yang, Y. Chen, D.-S. Guo, F. Ding, Eur. J. Org. Chem. 2005, 2005, 4581–4588.

Link: https://doi.org/10.1002/ejoc.200500354
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Pyridine (0.044642857142857144 M) and stCx4 (0 — 0.08928571428571429 M).