Interaction

uncurated

Interaction Scheme

Molecule

Untitled
N-(4-fluorobenzyl)-1-(4-fluorophenyl)-N,N-dimet...

c = 0.0 — 205.02 µM

Host

Ta4
per-Butyl Oxatub[4]arene

c = 160.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.05⋅105 ± 1.20⋅104 M-1
Kd =
logKa = 5.7 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -32.55 ± 0.06 -7.78 ± 0.01
ΔH = -25.1 ± 2.51 -6.0 ± 0.6
-TΔS = -7.4 ± 0.74 -1.77 ± 0.18
J mol-1 K-1 cal mol-1 K-1
ΔS = 24.8 ± 2.5 5.9 ± 0.6
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: Isothermal Titration Calorimetry
Instrument: Nano ITC LV
VCell = 190.0 𝜇L
VSyringe = 50.0 𝜇L
cmolecule = 1000.0 𝜇M    syringe
cpartner = 160.0 𝜇M    cell
Ninjection = 25
Vinjection = 1.96 𝜇L
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents acetonitrile 50.0 %
1,2-dichloroethane 50.0 %
Total concentration 0.0 mM
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-(4-fluorobenzyl)-1-(4-fluorophenyl)-N,N-dimethylmethanaminium (3.9603960396039605e-05 M) and per-Butyl Oxatub[4]arene (0 — 7.920792079207921e-05 M).