Interaction Scheme

Molecule

4 methylbenzylamine
4-Methylbenzylamine

c = 785.0 µM

Host

Cb6
CB6

c = 6956.0 µM

Indicator

Untitled
1,6-Hexanediamine

c = 7440.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 446.4 ± 130.0 M-1
Kd =
logKa = 2.65 ± 0.13
T 29.74 °C 303 K
kin= 1.15 ± 0.003 M-1s-1
kout= 0.00257616487455197 ± 8.0e-05 s-1
Energy kJ mol-1 kcal mol-1
ΔG = -15.37 ± 0.76 -3.67 ± 0.18
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Absorbance
𝛌abs = 270.7 nm
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents Formic acid 50.0 %
water 50.0 %
Please find here information about the dataset this interaction is part of.
Citation:

W. L. Mock, N. Y. Shih, SupraBank 2024, Structure and selectivity in host-guest complexes of cucurbituril (dataset). https://doi.org/10.34804/supra.20210928334

Link: https://doi.org/10.34804/supra.20210928334
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

W. L. Mock, N. Y. Shih, J. Org. Chem. 1986, 51, 4440–4446.

Link: https://doi.org/10.1021/jo00373a018
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 4-Methylbenzylamine (0.044802867383512544 M) and CB6 (0 — 0.08960573476702509 M).