Interaction Scheme

Molecule

Untitled
2,3-Diazabicyclo[2.2.1]-hept-2-ene

Host

Scx4
sCx4

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 660.0 ± 10.0 M-1
Kd =
logKa = 2.82 ± 0.01
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -16.09 ± 0.04 -3.85 ± 0.01
ΔH = -23.3 ± 0.44 -5.57 ± 0.11
-TΔS = 7.2 ± 0.48 1.72 ± 0.11
J mol-1 K-1 cal mol-1 K-1
ΔS = -24.1 ± 1.6 -5.8 ± 0.4
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 Sodium hydroxide
pH 6.0
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 2,3-Diazabicyclo[2.2.1]-hept-2-ene (0.030303030303030304 M) and sCx4 (0 — 0.06060606060606061 M).