Interaction

uncurated

Interaction Scheme

Molecule

12
N,N-dimethyl-N-(3-(trifluoromethyl)benzyl)-1-(3...

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 = 1.28⋅104 ± 2200.0 M-1
Kd =
logKa = 4.11 ± 0.08
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -23.44 ± 0.43 -5.6 ± 0.1
ΔH = -14.7 ± 1.47 -3.51 ± 0.35
-TΔS = -8.7 ± 0.87 -2.08 ± 0.21
J mol-1 K-1 cal mol-1 K-1
ΔS = 29.2 ± 2.9 7.0 ± 0.7
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,N-dimethyl-N-(3-(trifluoromethyl)benzyl)-1-(3-(trifluoromethyl)phenyl)methanaminium (0.0015625 M) and per-Butyl Oxatub[4]arene (0 — 0.003125 M).