Interaction

curated

Interaction Scheme

Molecule

Untitled
Cyclohexylmethanaminium

c = 0.0 — 3000.0 µM

Host

Cb6
CB6

c = 3000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 80.0 ± 8.0 M-1
Kd =
logKa = 1.9 ± 0.04
T 40.0 °C ≈ 313 K
kin= 0.00088 ± 8.8e-05 M-1s-1
kout= 1.1e-05 ± 1.1e-06 s-1
Energy kJ mol-1 kcal mol-1
ΔG = -11.41 ± 0.26 -2.73 ± 0.06
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents Deuterium Oxide 50.0 %
Formic acid 50.0 %
pH 1.3
Please find here information about the dataset this interaction is part of.
Citation:

W. M. Nau, C. Márquez, R. R. Hudgins, SupraBank 2024, Mechanism of Host−Guest Complexation by Cucurbituril (dataset). https://doi.org/10.34804/supra.20210928155

Link: https://doi.org/10.34804/supra.20210928155
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

C. Márquez, R. R. Hudgins, W. M. Nau, J. Am. Chem. Soc. 2004, 126, 5806–5816.

Link: https://doi.org/10.1021/ja0319846
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Cyclohexylmethanaminium (0.25 M) and CB6 (0 — 0.5 M).