Interaction

curated

Interaction Scheme

Molecule

D12d2
1,1'-(dodecane-1,12-diyl)bis(1,4-diazabicyclo[2...

Host

Host 1a
syn oxatube

Binding Properties

𝜈 Molecule 1 : 2 Host
Ka = 2.80⋅108 ± 2.80⋅107 M-2
Kd =
logKa = 8.45 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -48.22 ± 0.25 -11.52 ± 0.06
ΔH = -67.4 ± 6.74 -16.11 ± 1.61
-TΔS = 19.1 ± 1.91 4.57 ± 0.46
J mol-1 K-1 cal mol-1 K-1
ΔS = -64.1 ± 6.4 -15.3 ± 1.5
Comment
Counter ion :hexafluorophosphate anion.K : K of ternary complex. The cooperativity factor, α = 1.2
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 1,2-dichloroethane 50.0 %
acetonitrile 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'-(dodecane-1,12-diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium) (7.142857142857142e-08 M) and syn oxatube (0 — 1.4285714285714285e-07 M).