Interaction

curated

Interaction Scheme

Molecule

Untitled

c = 0.0 — 8000.0 µM

Host

Untitled
24-crown-8 dimer

c = 2000.0 µM

Cofactor

Untitled

c = 0.0 — 8000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 145.0 ± 20.0 M-1
Kd =
logKa = 2.16 ± 0.06
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -12.34 ± 0.34 -2.95 ± 0.08
ΔH = -75.2 -17.97
-TΔS = 62.8 15.01
J mol-1 K-1 cal mol-1 K-1
ΔS = -210.6 -50.3
Comment
10 min interval between each injections.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: TAM III microcalorimeter
VCell = 800.0 𝜇L
VSyringe = 200.0 𝜇L
cmolecule = 40000.0 𝜇M    syringe
cpartner = 2000.0 𝜇M    cell
ccofactor = 40000.0 𝜇M    syringe
Ninjection = 20
Vinjection = 10.0 𝜇L
Vinit = 10.0 𝜇L
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents acetonitrile 68.75 %
chloroform 31.25 %
Please find here information about the dataset this interaction is part of.
Citation:

K. Rissanen, W. Jiang, K. Nowosinski, C. A. Schalley, N. L. Löw, E. V. Dzyuba, F. Klautzsch, A. Schäfer, J. Huuskonen, SupraBank 2024, Chelate Cooperativity and Spacer Length Effects on the Assembly Thermodynamics and Kinetics of Divalent Pseudorotaxanes (dataset). https://doi.org/10.34804/supra.20240613558

Link: https://doi.org/10.34804/supra.20240613558
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

W. Jiang, K. Nowosinski, N. L. Löw, E. V. Dzyuba, F. Klautzsch, A. Schäfer, J. Huuskonen, K. Rissanen, C. A. Schalley, J. Am. Chem. Soc. 2012, 134, 1860–1868.

Link: https://doi.org/10.1021/ja2107096
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of dibenzylazanium;hexafluorophosphate (0.13793103448275862 M) and 24-crown-8 dimer (0 — 0.27586206896551724 M).