Interaction

curated

Interaction Scheme

Molecule

%28%28trimethylamino%29methyl%29ferrocene
FcG+

c = 2000.0 µM

Host

Cb8
CB8

Indicator

Bis%28aminomethyl%29anilino 1h 1 3 5 triazin 2 one
Bis(aminomethyl)anilino-1H-1,3,5-triazin-2-one

c = 2000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.52⋅108 ± 1.60⋅108 M-1
Kd =
logKa = 8.4 ± 0.33
T 22.0 °C ≈ 295 K
Energy kJ mol-1 kcal mol-1
ΔG = -47.47 ± 1.84 -11.35 ± 0.44
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Nuclear Magnetic Resonance
Detailed information about the solvation.
Solvent System Buffer System sodium acetate-d3 D2O
Solvents Deuterium Oxide
Source of Concentration
Total concentration 50.0 mM
pH 4.7
Please find here information about the dataset this interaction is part of.
Citation:

M. R. Avei, A. E. Kaifer, V. Iglesias, S. Bruña, I. Cuadrado, SupraBank 2024, Binding Interactions between a Ferrocenylguanidinium Guest and Cucurbit[n]uril Hosts (dataset). https://doi.org/10.34804/supra.20240327539

Link: https://doi.org/10.34804/supra.20240327539
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

V. Iglesias, M. R. Avei, S. Bruña, I. Cuadrado, A. E. Kaifer, J. Org. Chem. 2016, 82, 415–419.

Link: https://doi.org/10.1021/acs.joc.6b02508
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of FcG+ (7.936507936507937e-08 M) and CB8 (0 — 1.5873015873015874e-07 M).