Interaction

curated

Interaction Scheme

Molecule

Oneguest7 8
Phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]...

Host

2 3 1 2 phenylenebis oxy%283 6 dioxaoctane 1 8 diyl%29oxy quinoxaline
2,3-[1,2-phenylenebis[oxy(3,6-dioxaoctane-1,8-d...

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 600.0 ± 60.0 M-1
Kd =
logKa = 2.78 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -15.86 ± 0.25 -3.79 ± 0.06
ΔH = -32.0 -7.65
-TΔS = 16.1 3.85
J mol-1 K-1 cal mol-1 K-1
ΔS = -54.0 -12.9
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents chloroform 50.0 %
acetonitrile 50.0 %
acetonitrile
Please find here information about the dataset this interaction is part of.
Citation:

K. Nowosinski, L. K. S. von Krbek, N. L. Traulsen, C. A. Schalley, SupraBank 2024, Thermodynamic Analysis of Allosteric and Chelate Cooperativity in Di- and Trivalent Ammonium/Crown-Ether Pseudorotaxanes (dataset). https://doi.org/10.34804/supra.20210928210

Link: https://doi.org/10.34804/supra.20210928210
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

K. Nowosinski, L. K. S. von Krbek, N. L. Traulsen, C. A. Schalley, Org. Lett. 2015, 17, 5076–5079.

Link: https://doi.org/10.1021/acs.orglett.5b02592
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline and one benzene-triyltris(oxy))tris(benzenediyl))tris(N-benzylmethanaminium) host (0.03333333333333333 M) and 2,3-[1,2-phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline (0 — 0.06666666666666667 M).