Interaction Scheme

Molecule

Untitled
Phenoxathiine-3-carbaldehyde

Host

Beta cd
β-CD

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5125.0 ± 769.0 M-1
Kd =
logKa = 3.71 ± 0.07
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -21.18 ± 0.37 -5.06 ± 0.09
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Fluorescence
𝛌em = 520.0 nm
IboundIfree = 15.0
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water 90.0 %
methanol 10.0 %
Please find here information about the dataset this interaction is part of.
Citation:

M. Oana, M. Hillebrand, A. Tintaru, D. Gavriliu, O. Maior, SupraBank 2024, Spectral Study and Molecular Modeling of the Inclusion Complexes of β-Cyclodextrin with Some Phenoxathiin Derivatives (dataset). https://doi.org/10.34804/supra.20210928341

Link: https://doi.org/10.34804/supra.20210928341
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. Oana, A. Tintaru, D. Gavriliu, O. Maior, M. Hillebrand, J. Phys. Chem. B 2001, 106, 257–263.

Link: https://doi.org/10.1021/jp012198v
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Phenoxathiine-3-carbaldehyde (0.003902439024390244 M) and β-CD (0 — 0.007804878048780488 M).