Interaction

curated

Interaction Scheme

Molecule

Untitled
2,3-Diazabicyclo(2.2.2)oct-2-ene

Host

Alpha cd
α-CD

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 50.0 ± 10.0 M-1
Kd =
logKa = 1.7 ± 0.09
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -9.7 ± 0.5 -2.32 ± 0.12
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Detailed information about the solvation.
Solvent System Single Solvent
Solvent
Please find here information about the dataset this interaction is part of.
Citation:

W. M. Nau, X. Zhang, SupraBank 2024, An Exceedingly Long-Lived Fluorescent State as a Distinct Structural and Dynamic Probe for Supramolecular Association:  An Exploratory Study of Host−Guest Complexation by Cyclodextrins (dataset). https://doi.org/10.34804/supra.20210928309

Link: https://doi.org/10.34804/supra.20210928309
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

W. M. Nau, X. Zhang, J. Am. Chem. Soc. 1999, 121, 8022–8032.

Link: https://doi.org/10.1021/ja990626t
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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-ene (0.4 M) and α-CD (0 — 0.8 M).