Interaction

curated

Interaction Scheme

Molecule

Protonated dbo
2,3-diazabicyclo[2.2.2]oct-2-en-2-ium

Host

Cx4
Cx4

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.00⋅105 ± 1.00⋅104 M-1
Kd =
logKa = 5.0 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -28.54 ± 0.25 -6.82 ± 0.06
Comment
extrapolated Ka
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 Single Solvent
Solvent Deuterium Oxide
Please find here information about the dataset this interaction is part of.
Citation:

W. M. Nau, H. Bakirci, A. L. Koner, T. Schwarzlose, SupraBank 2024, Analysis of Host-Assisted Guest Protonation Exemplified forp-Sulfonatocalix[4]arene—Towards Enzyme-Mimetic pKa Shifts (dataset). https://doi.org/10.34804/supra.2021092894

Link: https://doi.org/10.34804/supra.2021092894
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H. Bakirci, A. L. Koner, T. Schwarzlose, W. M. Nau, Chem. Eur. J. 2006, 12, 4799–4807.

Link: https://doi.org/10.1002/chem.200501479
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 2,3-diazabicyclo[2.2.2]oct-2-en-2-ium (0.0002 M) and Cx4 (0 — 0.0004 M).