Interaction

curated

Interaction Scheme

Molecule

Untitled
Disodium phenyl phosphate

c = 0.0 — 3719.04 µM

Host

Untitled
6,6,19,19-tetramethyl-12,13,25,26-tetraoxo-2,6,...

c = 800.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.50⋅104 ± 2000.0 M-1
Kd =
logKa = 4.18 ± 0.06
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -23.84 ± 0.33 -5.7 ± 0.08
ΔH = 12.5 2.99
-TΔS = -36.0 -8.6
J mol-1 K-1 cal mol-1 K-1
ΔS = 120.7 28.9
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
VCell = 1500.0 𝜇L
cmolecule = 5000.0 𝜇M    syringe
cpartner = 800.0 𝜇M    cell
Ninjection = 30
Vinjection = 150.0 𝜇L
Vinit = 5.0 𝜇L
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents methanol 100.0 %
Please find here information about the dataset this interaction is part of.
Citation:

P. Ballester, R. Prohens, G. Martorell, A. Costa, SupraBank 2024, A squaramide fluorescent ensemble for monitoring sulfate in water (dataset). https://doi.org/10.34804/supra.20210928310

Link: https://doi.org/10.34804/supra.20210928310
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

R. Prohens, G. Martorell, P. Ballester, A. Costa, Chem. Commun. 2001, 1456–1457.

Link: https://doi.org/10.1039/B104172J
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Disodium phenyl phosphate (0.0013333333333333333 M) and 6,6,19,19-tetramethyl-12,13,25,26-tetraoxo-2,6,10,15,19,23-hexaazatricyclo[22.2.0.011,14]hexacosa-1(24),11(14)-diene-6,19-diium (0 — 0.0026666666666666666 M).