Interaction Scheme

Molecule

Untitled
Phenyltrimethylammonium

c = 1000.0 µM

Host

Scx4 %28c2o c2%29
sCX4-(C2O-C2)

c = 100.0 — 5000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 251.19 M-1
Kd =
logKa = 2.4
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -13.7 -3.27
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Detailed information about the solvation.
Solvent System Buffer System 100 mM deuterated phosphate pD-7.3
Solvents Deuterium Oxide
Additives Disodium deuter...
Sodium dideuter...
Source of Concentration estimated
Total concentration 100.0 mM
pH 7.3
Please find here information about the dataset this interaction is part of.
Citation:

G. Arena, F. G. Gulino, D. Sciotto, A. Casnati, A. Contino, R. Ungaro, SupraBank 2024, Entropic origin of the sulfonate groups’ electrostatic assistance in the complexation of quaternary ammonium cations by water soluble calix[4]arenes (dataset). https://doi.org/10.34804/supra.20210928389

Link: https://doi.org/10.34804/supra.20210928389
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

G. Arena, A. Casnati, A. Contino, F. G. Gulino, D. Sciotto, R. Ungaro, J. Chem. Soc., Perkin Trans. 2 2000, 419–423.

Link: https://doi.org/10.1039/A909847J
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Phenyltrimethylammonium (0.0796210040208607 M) and sCX4-(C2O-C2) (0 — 0.1592420080417214 M).