Interaction

curated

Interaction Scheme

Molecule

6 8 one host

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 = 310.0 ± 40.0 M-1
Kd =
logKa = 2.49 ± 0.06
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -14.22 ± 0.32 -3.4 ± 0.08
ΔH = -15.0 -3.59
-TΔS = 0.8 0.19
J mol-1 K-1 cal mol-1 K-1
ΔS = -2.7 -0.6
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 67.0 %
acetonitrile 33.0 %
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 2,3-[1,2-phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline and one phenylenebis(oxy-p-phenylenemethylene)]bis(benzenemethaneaminium) (0.06451612903225806 M) and 2,3-[1,2-phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline (0 — 0.12903225806451613 M).