Interaction Scheme

Molecule

7
Trimethylsulfonium

Host

Zb4
Zorb[4]arene

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 349.0 ± 29.0 M-1
Kd =
logKa = 2.54 ± 0.04
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -14.51 ± 0.21 -3.47 ± 0.05
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus H-1
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents CD2Cl2 50.0 %
Acetonitrile-d3 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 Trimethylsulfonium (0.05730659025787966 M) and Zorb[4]arene (0 — 0.11461318051575932 M).