Interaction

uncurated

Interaction Scheme

Molecule

Untitled
N-(4-bromobenzyl)-1-(4-bromophenyl)-N,N-dimethy...

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 = 8.43⋅105 ± 2.50⋅104 M-1
Kd =
logKa = 5.93 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -33.82 ± 0.07 -8.08 ± 0.02
ΔH = -27.2 ± 2.72 -6.5 ± 0.65
-TΔS = -6.7 ± 0.67 -1.6 ± 0.16
J mol-1 K-1 cal mol-1 K-1
ΔS = 22.5 ± 2.2 5.4 ± 0.5
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-bromobenzyl)-1-(4-bromophenyl)-N,N-dimethylmethanaminium (2.372479240806643e-05 M) and per-Butyl Oxatub[4]arene (0 — 4.744958481613286e-05 M).