Interaction Scheme

Molecule

Untitled
1,2-Dinitrobenzene

c = 0.0 — 250000.0 µM

Host

Syn urea naphthotube
syn-Urea Naphthotube

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 51.4 ± 1.2 M-1
Kd =
logKa = 1.71 ± 0.01
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -9.77 ± 0.06 -2.34 ± 0.01
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 = 0.6 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, K. Rissanen, W. Jiang, Z. He, C. Cai, F. Pan, D. Yang, SupraBank 2024, Bis-urea macrocycles with a deep cavity (dataset). https://doi.org/10.34804/supra.20210928385

Link: https://doi.org/10.34804/supra.20210928385
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

G. Huang, Z. He, C.-X. Cai, F. Pan, D. Yang, K. Rissanen, W. Jiang, Chem. Commun. 2015, 51, 15490–15493.

Link: https://doi.org/10.1039/c5cc06768e
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,2-Dinitrobenzene (0.38910505836575876 M) and syn-Urea Naphthotube (0 — 0.7782101167315175 M).