Interaction

curated

Interaction Scheme

Molecule

Untitled
phenolate BzO-

Host

S1
Furan malononitrile pyrrole

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.00⋅105 ± 4.50⋅104 M-1
Kd =
logKa = 5.48 ± 0.07
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -31.26 ± 0.37 -7.47 ± 0.09
Comment
Counter ion is tetra-n-butylammonium cation.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Fluorescence
𝛌ex = 352.0 nm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent acetonitrile
Please find here information about the dataset this interaction is part of.
Citation:

T. Minami, P. Anzenbacher, Y. Liu, R. Nishiyabu, Z. Wang, SupraBank 2024, Sensing of Carboxylate Drugs in Urine by a Supramolecular Sensor Array (dataset). https://doi.org/10.34804/supra.20221104464

Link: https://doi.org/10.34804/supra.20221104464
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Y. Liu, T. Minami, R. Nishiyabu, Z. Wang, P. Anzenbacher Jr., J. Am. Chem. Soc. 2013, 135, 7705–7712.

Link: https://doi.org/10.1021/ja4015748
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of phenolate BzO- (6.666666666666667e-05 M) and Furan malononitrile pyrrole (0 — 0.00013333333333333334 M).