Interaction

curated

Interaction Scheme

Molecule

D10d2
1,1'-(decane-1,10-diyl)bis(1,4-diazabicyclo[2.2...

Host

Host 1a
syn oxatube

Binding Properties

𝜈 Molecule 1 : 2 Host
Ka = 1.40⋅1011 ± 1.40⋅1010 M-2
Kd =
logKa = 11.15 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -63.62 ± 0.25 -15.21 ± 0.06
ΔH = -86.3 ± 8.63 -20.63 ± 2.06
-TΔS = 22.7 ± 2.27 5.43 ± 0.54
J mol-1 K-1 cal mol-1 K-1
ΔS = -76.1 ± 7.6 -18.2 ± 1.8
Comment
Counter ion :hexafluorophosphate anion.K : K of ternary complex. The cooperativity factor, α = 580
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'-(decane-1,10-diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium) (1.4285714285714285e-10 M) and syn oxatube (0 — 2.857142857142857e-10 M).