Interaction Scheme

Molecule

Untitled
1,1'-bis(4-(ethoxycarbonyl)phenyl)-[4,4'-bipyri...

Host

Cb8
CB8

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.90⋅106 ± 3.00⋅105 M-1
Kd =
logKa = 6.28 ± 0.07
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -35.84 ± 0.39 -8.57 ± 0.09
ΔH = -33.7 ± 0.4 -8.05 ± 0.1
-TΔS = -2.1 ± 0.8 -0.5 ± 0.19
J mol-1 K-1 cal mol-1 K-1
ΔS = 7.0 ± 2.7 1.7 ± 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: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

O. A. Scherman, F. Biedermann, SupraBank 2024, Cucurbit[8]uril Mediated Donor–Acceptor Ternary Complexes: A Model System for Studying Charge-Transfer Interactions (dataset). https://doi.org/10.34804/supra.2021092867

Link: https://doi.org/10.34804/supra.2021092867
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

F. Biedermann, O. A. Scherman, J. Phys. Chem. B 2012, 116, 2842–2849.

Link: https://doi.org/10.1021/jp2110067
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,1'-bis(4-(ethoxycarbonyl)phenyl)-[4,4'-bipyridine]-1,1'-diium (1.0526315789473684e-05 M) and CB8 (0 — 2.105263157894737e-05 M).