Interaction Scheme

Molecule

Untitled
Cyclohexanemethylamine

c = 0.0 — 6000.0 µM

Host

Cb6
CB6

c = 3000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 13.0 ± 0.65 M-1
Kd =
logKa = 1.11 ± 0.02
T 25.0 °C 298 K
kin= 0.0143 ± 0.00077 M-1s-1
kout= 0.0011 ± 5.5e-05 s-1
Energy kJ mol-1 kcal mol-1
ΔG = -6.36 ± 0.12 -1.52 ± 0.03
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
Sulfuric acid-d2
Additives Sodium sulfate 200.0 mM
Sodium hydroxide
pH 12.2
Please find here information about the dataset this interaction is part of.
Citation:

W. M. Nau, C. Marquez, SupraBank 2024, ["Two Mechanisms of Slow Host-Guest Complexation between Cucurbit[6]uril and Cyclohexylmethylamine: pH-Responsive Supramolecular Kinetics"] (dataset). https://doi.org/10.34804/supra.20210928120

Link: https://doi.org/10.34804/supra.20210928120
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

C. Marquez, W. M. Nau, Angew. Chem. Int. Ed. 2001, 40, 3155–3160.

Link: https://doi.org/10.1002/1521-3773(20010903)40%253A17%3C3155%253A%253AAID-ANIE3155%3E3.0.CO%253B2-7

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Cyclohexanemethylamine (1.5384615384615385 M) and CB6 (0 — 3.076923076923077 M).