Interaction

uncurated

Interaction Scheme

Molecule

10
N-(2,6-difluorobenzyl)-1-(2,6-difluorophenyl)-N...

Host

Ta4
per-Butyl Oxatub[4]arene

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 41.0 ± 3.0 M-1
Kd =
logKa = 1.61 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -9.21 ± 0.18 -2.2 ± 0.04
Comment
Counter ion is hexafluorophosphate anion.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus H-1
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents Acetonitrile-d3 50.0 %
CD2Cl2 50.0 %
Please find here information about the dataset this interaction is part of.
Citation:

L. Yang, W. Jiang, F. Jia, D. Li, SupraBank 2024, Electronic Substituent Effects of Guests on the Conformational Network and Binding Behavior of Oxatub[4]arene (dataset). https://doi.org/10.34804/supra.20230308470

Link: https://doi.org/10.34804/supra.20230308470
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

F. Jia, L.-P. Yang, D.-H. Li, W. Jiang, J. Org. Chem. 2017, 82, 10444–10449.

Link: https://doi.org/10.1021/acs.joc.7b01914
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of N-(2,6-difluorobenzyl)-1-(2,6-difluorophenyl)-N,N-dimethylmethanaminium (0.4878048780487805 M) and per-Butyl Oxatub[4]arene (0 — 0.975609756097561 M).