Interaction Scheme

Molecule

Untitled
1,3-Phenylenediamine

Host

Cb6 analogue 1
Tetrahydropyridazinophthalazine-tetraone-CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.60⋅104 ± 8000.0 M-1
Kd =
logKa = 4.75 ± 0.06
T 22.0 °C 295 K
Energy kJ mol-1 kcal mol-1
ΔG = -26.83 ± 0.35 -6.41 ± 0.08
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Fluorescence
𝛌ex = 330.0 nm
𝛌em = 525.0 nm
Detailed information about the solvation.
Solvent System Buffer System 50 mM acetate pH-4.74
Solvents water 100.0 %
Additives acetic acid 25.3 mM
Sodium acetate 24.7 mM
Source of Concentration
Total concentration 50.0 mM
pH 4.74
Please find here information about the dataset this interaction is part of.
Citation:

L. Isaacs, J. Lagona, B. D. Wagner, SupraBank 2022, Molecular-Recognition Properties of a Water-Soluble Cucurbit[6]uril Analogue (dataset). https://doi.org/10.34804/supra.20210928192

Link: https://doi.org/10.34804/supra.20210928192
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. Lagona, B. D. Wagner, L. Isaacs, J. Org. Chem. 2006, 71, 1181–1190.

Link: https://doi.org/10.1021/jo052294i
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,3-Phenylenediamine (0.00035714285714285714 M) and Tetrahydropyridazinophthalazine-tetraone-CB6 (0 — 0.0007142857142857143 M).