Interaction

curated

Interaction Scheme

Molecule

Untitled
Phenyltrimethylammonium Chloride

Host

Scx4
sCx4

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.20⋅104 ± 100.0 M-1
Kd =
logKa = 4.51 ± 0.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -25.72 ± 0.01 -6.15 ± 0.0
ΔH = -30.2 ± 0.32 -7.22 ± 0.08
-TΔS = 4.51 ± 0.15 1.08 ± 0.04
J mol-1 K-1 cal mol-1 K-1
ΔS = -15.1 ± 0.5 -3.6 ± 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 Complex Mixture
Solvents water
Additives hydrochloric acid
pH 2.0
Please find here information about the dataset this interaction is part of.
Citation:

D. Guo, Y. Liu, W. M. Nau, J. Cui, V. D. Uzunova, K. Wang, SupraBank 2024, Effect of Lower-Rim Alkylation ofp-Sulfonatocalix[4]arene on the Thermodynamics of Host-Guest Complexation (dataset). https://doi.org/10.34804/supra.2021092844

Link: https://doi.org/10.34804/supra.2021092844
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. Cui, V. D. Uzunova, D.-S. Guo, K. Wang, W. M. Nau, Y. Liu, Eur. J. Org. Chem. 2010, 2010, 1704–1710.

Link: https://doi.org/10.1002/ejoc.200901361
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Phenyltrimethylammonium Chloride (0.000625 M) and sCx4 (0 — 0.00125 M).