Interaction

curated

Interaction Scheme

Molecule

D14d2
1,1'-(tetradecane-1,14-diyl)bis(1,4-diazabicycl...

Host

Host 1a
syn oxatube

Binding Properties

𝜈 Molecule 1 : 2 Host
Ka = 2.40⋅108 ± 2.40⋅107 M-2
Kd =
logKa = 8.38 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -47.83 ± 0.25 -11.43 ± 0.06
ΔH = -65.6 ± 6.56 -15.68 ± 1.57
-TΔS = 19.6 ± 1.96 4.68 ± 0.47
J mol-1 K-1 cal mol-1 K-1
ΔS = -65.7 ± 6.6 -15.7 ± 1.6
Comment
Counter ion :hexafluorophosphate anion.K : K of ternary complex. The cooperativity factor, α = 1.0
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'-(tetradecane-1,14-diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium) (8.333333333333334e-08 M) and syn oxatube (0 — 1.6666666666666668e-07 M).