Interaction

curated

Interaction Scheme

Molecule

Acetone
Acetone

c = 0.0 — 18750.0 µM

Host

Syn amide naphthotube
syn-Amide Naphthotube

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 100.0 M-1
Kd =
logKa = 2.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -11.42 -2.73
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 = -0.015 ppm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent
Please find here information about the dataset this interaction is part of.
Citation:

H. Ke, W. Jiang, L. Yang, G. Huang, S. Wang, SupraBank 2024, Selective Recognition of Highly Hydrophilic Molecules in Water by Endo-Functionalized Molecular Tubes (dataset). https://doi.org/10.34804/supra.2021092868

Link: https://doi.org/10.34804/supra.2021092868
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

G.-B. Huang, S.-H. Wang, H. Ke, L.-P. Yang, W. Jiang, J. Am. Chem. Soc. 2016, 138, 14550–14553.

Link: https://doi.org/10.1021/jacs.6b09472
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Acetone (0.2 M) and syn-Amide Naphthotube (0 — 0.4 M).