Interaction

curated

Interaction Scheme

Molecule

D9d2
1,1'-(nonane-1,9-diyl)bis(1,4-diazabicyclo[2.2....

Host

Host 1a
syn oxatube

Binding Properties

𝜈 Molecule 1 : 2 Host
Ka = 4.50⋅109 ± 4.50⋅108 M-2
Kd =
logKa = 9.65 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -55.1 ± 0.25 -13.17 ± 0.06
ΔH = -67.0 ± 6.7 -16.01 ± 1.6
-TΔS = 11.9 ± 1.19 2.84 ± 0.28
J mol-1 K-1 cal mol-1 K-1
ΔS = -39.9 ± 4.0 -9.5 ± 1.0
Comment
Counter ion :hexafluorophosphate anion.K : K of ternary complex. The cooperativity factor, α = 19
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: NanoITC LV
VCell = 190.0 𝜇L
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents acetonitrile 50.0 %
1,2-dichloroethane 50.0 %
Please find here information about the dataset this interaction is part of.
Citation:

A. Valkonen, K. Rissanen, H. Ke, W. Jiang, Y. Ma, SupraBank 2024, Achieving Strong Positive Cooperativity through Activating Weak Non‐Covalent Interactions (dataset). https://doi.org/10.34804/supra.20230310471

Link: https://doi.org/10.34804/supra.20230310471
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Y. L. Ma, H. Ke, A. Valkonen, K. Rissanen, W. Jiang, Angew. Chem. Int. Ed. 2018, 57, 709–713.

Link: https://doi.org/10.1002/anie.201711077
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,1'-(nonane-1,9-diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium) (4.444444444444444e-09 M) and syn oxatube (0 — 8.888888888888889e-09 M).