Interaction

curated

Interaction Scheme

Molecule

Untitled
1,2-Phenylenediamine

Host

Cb7
CB7

Indicator

Procaine hydrochloride
Procaine hydrochloride

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.40⋅105 ± 1.75⋅105 M-1
Kd =
logKa = 5.64 ± 0.18
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -32.21 ± 1.05 -7.7 ± 0.25
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 Complex Mixture
Solvents Deuterium Oxide
Additives Deuterium chloride 100.0 mM
Total concentration 100.0 mM
pH 1.0
Please find here information about the dataset this interaction is part of.
Citation:

I. W. Wyman, D. H. Macartney, SupraBank 2024, Host–guest complexations of local anaesthetics by cucurbit[7]uril in aqueous solution (dataset). https://doi.org/10.34804/supra.20210928152

Link: https://doi.org/10.34804/supra.20210928152
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

I. W. Wyman, D. H. Macartney, Org. Biomol. Chem. 2010, 8, 247–252.

Link: https://doi.org/10.1039/b915694a
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,2-Phenylenediamine (4.545454545454545e-05 M) and CB7 (0 — 9.09090909090909e-05 M).