Interaction

curated

Interaction Scheme

Molecule

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

c = 0.0 — 205.02 µM

Host

Zb4
Zorb[4]arene

c = 150.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.40⋅105 ± 2.00⋅104 M-1
Kd =
logKa = 5.53 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -31.57 ± 0.15 -7.55 ± 0.04
ΔH = -39.0 -9.32
-TΔS = 7.5 1.79
J mol-1 K-1 cal mol-1 K-1
ΔS = -25.2 -6.0
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 = 150.0 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 %
Please find here information about the dataset this interaction is part of.
Citation:

A. Valkonen, K. Rissanen, W. Jiang, L. Yang, F. Pan, S. Lu, SupraBank 2024, A conformationally adaptive macrocycle: conformational complexity and host–guest chemistry of zorb[4]arene (dataset). https://doi.org/10.34804/supra.20230110468

Link: https://doi.org/10.34804/supra.20230110468
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

L.-P. Yang, S.-B. Lu, A. Valkonen, F. Pan, K. Rissanen, W. Jiang, Beilstein J. Org. Chem. 2018, 14, 1570–1577.

Link: https://doi.org/10.3762/bjoc.14.134
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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 (5.882352941176471e-05 M) and Zorb[4]arene (0 — 0.00011764705882352942 M).