Interaction Scheme

Molecule

Untitled
1,1'-bis(4-cyanophenyl)-[4,4'-bipyridine]-1,1'-...

Host

Cb8
CB8

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.50⋅106 ± 3.00⋅105 M-1
Kd =
logKa = 6.4 ± 0.05
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -36.52 ± 0.3 -8.73 ± 0.07
ΔH = -33.8 ± 0.4 -8.08 ± 0.1
-TΔS = -2.7 ± 0.8 -0.65 ± 0.19
J mol-1 K-1 cal mol-1 K-1
ΔS = 9.1 ± 2.7 2.2 ± 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-cyanophenyl)-[4,4'-bipyridine]-1,1'-diium (8.0e-06 M) and CB8 (0 — 1.6e-05 M).