Interaction Scheme

Molecule

1 %282 carboxyethyl%29 3 5 dimethyl pyridinium
1-(2-carboxyethyl)-3,5-dimethyl-Pyridinium

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.80⋅104 ± 5000.0 M-1
Kd =
logKa = 4.45 ± 0.08
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -25.38 ± 0.45 -6.07 ± 0.11
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents Deuterium Oxide
Additives Deuterium chloride 20.0 mM
Total concentration 20.0 mM
pH 3.0
Please find here information about the dataset this interaction is part of.
Citation:

A. E. Kaifer, V. Sindelar, J. Svec, SupraBank 2024, Effects of cucurbituril size on the binding of a lutidine guest (dataset). https://doi.org/10.34804/supra.20210928105

Link: https://doi.org/10.34804/supra.20210928105
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. Svec, V. Sindelar, A. E. Kaifer, New J. Chem. 2012, 36, 1721.

Link: https://doi.org/10.1039/c2nj40381a
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-(2-carboxyethyl)-3,5-dimethyl-Pyridinium (0.0007142857142857143 M) and CB6 (0 — 0.0014285714285714286 M).