Interaction

uncurated

Interaction Scheme

Molecule

Untitled
N,N-dimethyl-N-(4-(trifluoromethyl)benzyl)-1-(4...

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 = 4.86⋅105 ± 6.50⋅104 M-1
Kd =
logKa = 5.69 ± 0.06
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -32.46 ± 0.33 -7.76 ± 0.08
ΔH = -20.2 ± 2.02 -4.83 ± 0.48
-TΔS = -12.2 ± 1.22 -2.92 ± 0.29
J mol-1 K-1 cal mol-1 K-1
ΔS = 40.9 ± 4.1 9.8 ± 1.0
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 1,2-dichloroethane 50.0 %
acetonitrile 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 2025, 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,N-dimethyl-N-(4-(trifluoromethyl)benzyl)-1-(4-(trifluoromethyl)phenyl)methanaminium (4.11522633744856e-05 M) and per-Butyl Oxatub[4]arene (0 — 8.23045267489712e-05 M).