Interaction Scheme

Molecule

N n' dimethyl 1 4 diazabicyclo 2.2.2 octane
N,N'-dimethyl-1,4-diazabicyclo[2.2.2]octane

Host

Scx4 na
sCx4 sodium salt

Indicator

Untitled
1,3-Dimethylimidazolium

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.50⋅107 ± 1.00⋅106 M-1
Kd =
logKa = 7.18 ± 0.03
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -40.96 ± 0.17 -9.79 ± 0.04
ΔH = -22.9 ± 0.1 -5.47 ± 0.02
-TΔS = -18.0 ± 0.1 -4.3 ± 0.02
J mol-1 K-1 cal mol-1 K-1
ΔS = 60.4 ± 0.3 14.4 ± 0.1
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Indicator: syringe
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water
Additives Sodium hydroxide
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

D. Guo, Y. Liu, H. Zhao, SupraBank 2024, Binding Behaviors of p-Sulfonatocalix[4]arene with Gemini Guests (dataset). https://doi.org/10.34804/supra.20210928259

Link: https://doi.org/10.34804/supra.20210928259
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H.-X. Zhao, D.-S. Guo, Y. Liu, J. Phys. Chem. B 2013, 117, 1978–1987.

Link: https://doi.org/10.1021/jp312744d
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of N,N'-dimethyl-1,4-diazabicyclo[2.2.2]octane (1.3333333333333334e-06 M) and sCx4 sodium salt (0 — 2.666666666666667e-06 M).