Interaction

uncurated

Interaction Scheme

Molecule

14
N-(3,5-dimethylbenzyl)-1-(3,5-dimethylphenyl)-N...

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 = 3550.0 ± 250.0 M-1
Kd =
logKa = 3.55 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -20.26 ± 0.17 -4.84 ± 0.04
ΔH = -25.8 ± 2.58 -6.17 ± 0.62
-TΔS = 5.5 ± 0.55 1.31 ± 0.13
J mol-1 K-1 cal mol-1 K-1
ΔS = -18.4 ± 1.8 -4.4 ± 0.4
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
Export: BibTex | RIS | EndNote
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
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of N-(3,5-dimethylbenzyl)-1-(3,5-dimethylphenyl)-N,N-dimethylmethanaminium (0.005633802816901409 M) and per-Butyl Oxatub[4]arene (0 — 0.011267605633802818 M).