Interaction

curated

Interaction Scheme

Molecule

Untitled
1,1'-(3-(methoxycarbonyl)pentane-1,5-diyl)bis(p...

Host

Cb7
CB7

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka > 1.0 M-1
Kd >
logKa > 0.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG < 0.0 0.0
Comment
Binding not determined.
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
Δδbound = 0.75 ppm
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:

V. Sindelar, V. Kolman, P. Kulhanek, SupraBank 2024, Inclusion of Carboxyl Function Inside of Cucurbiturils and its Use in Molecular Switches (dataset). https://doi.org/10.34804/supra.2021092895

Link: https://doi.org/10.34804/supra.2021092895
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

V. Kolman, P. Kulhanek, V. Sindelar, Chem. Asian J. 2010, 5, 2386–2392.

Link: https://doi.org/10.1002/asia.201000388
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,1'-(3-(methoxycarbonyl)pentane-1,5-diyl)bis(pyridin-1-ium) (20.0 M) and CB7 (0 — 40.0 M).