Interaction Scheme

Molecule

Quinuclidine
Quinuclidine

c = 0.0 — 1000.0 µM

Host

Untitled
syn-Thiourea Naphthotube

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.22⋅104 ± 2800.0 M-1
Kd =
logKa = 4.09 ± 0.1
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -23.33 ± 0.58 -5.58 ± 0.14
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
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
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Quinuclidine (0.001639344262295082 M) and syn-Thiourea Naphthotube (0 — 0.003278688524590164 M).