Interaction Scheme

Molecule

Pyridine
Pyridine

c = 0.0 — 100000.0 µM

Host

Anti urea naphthotube
anti-Urea Naphthotube

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.0 ± 0.4 M-1
Kd =
logKa = 0.48 ± 0.06
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -2.72 ± 0.33 -0.65 ± 0.08
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 2H
Δδbound = 0.9 ppm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Chloroform-D
Please find here information about the dataset this interaction is part of.
Citation:

G. Huang, A. Valkonen, K. Rissanen, W. Jiang, SupraBank 2024, endo-Functionalized molecular tubes: selective encapsulation of neutral molecules in non-polar media (dataset). https://doi.org/10.34804/supra.2021092840

Link: https://doi.org/10.34804/supra.2021092840
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

G. Huang, A. Valkonen, K. Rissanen, W. Jiang, Chem. Commun. 2016, 52, 9078–9081.

Link: https://doi.org/10.1039/c6cc00349d
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Pyridine (6.666666666666667 M) and anti-Urea Naphthotube (0 — 13.333333333333334 M).