Interaction Scheme

Molecule

%283 5 diethoxybenzyl%29 4 4' bipyridinium
1,1'-bis(3,5-diethoxybenzyl)-[4,4'-bipyridine]-...

Host

Cb7
CB7

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka > 8.00⋅105 M-1
Kd >
logKa > 5.9
T 25.0 °C 298 K
kin= 0.9 ± M-1s-1
kout= 1.125e-06 ± s-1
Energy kJ mol-1 kcal mol-1
ΔG < -33.7 -8.05
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Deuterium Oxide
Please find here information about the dataset this interaction is part of.
Citation:

A. E. Kaifer, S. Senler, B. Cheng, SupraBank 2022, Rotaxane Formation by Cucurbit[7]uril in Water and DMSO Solutions (dataset). https://doi.org/10.34804/supra.2021092851

Link: https://doi.org/10.34804/supra.2021092851
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. Senler, B. Cheng, A. E. Kaifer, Org. Lett. 2014, 16, 5834–5837.

Link: https://doi.org/10.1021/ol502479k
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,1'-bis(3,5-diethoxybenzyl)-[4,4'-bipyridine]-1,1'-diium (2.5e-05 M) and CB7 (0 — 5.0e-05 M).