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 = 110.0 ± 11.0 M-1
Kd =
logKa = 2.04 ± 0.04
T 40.0 °C ≈ 313 K
kin= 0.0081 ± 0.00081 M-1s-1
kout= 7.36363636363636e-05 ± 7.3e-06 s-1
Energy kJ mol-1 kcal mol-1
ΔG = -12.24 ± 0.25 -2.93 ± 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
Additives Sodium sulfate 200.0 mM
Total concentration 200.0 mM
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 (0.18181818181818182 M) and CB6 (0 — 0.36363636363636365 M).