Interaction

curated

Interaction Scheme

Molecule

1 1' 1'' %28%28benzene 1 1 1' 1'' %28%28benzene 1 3 5 triyltris%28oxy%29%29tris%28benzene 4 1 diyl%29%29tris%28n benzylmethanaminium%29
1,1',1''-((benzene-1,1,1',1''-((benzene-1,3,5-t...

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 = 1640.0 ± 170.0 M-1
Kd =
logKa = 3.21 ± 0.05
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -18.35 ± 0.26 -4.39 ± 0.06
ΔH = -32.3 -7.72
-TΔS = 14.0 3.35
J mol-1 K-1 cal mol-1 K-1
ΔS = -47.0 -11.2
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 1,1',1''-((benzene-1,1,1',1''-((benzene-1,3,5-triyltris(oxy))tris(benzene-4,1-diyl))tris(N-benzylmethanaminium) (0.012195121951219513 M) and 2,3-[1,2-phenylenebis[oxy(3,6-dioxaoctane-1,8-diyl)oxy]]quinoxaline (0 — 0.024390243902439025 M).