Spectrophotometric and quantum-chemical study of acid-base and complexing properties of (±)-taxifolin in aqueous solution

This study reports the acid-base properties of taxifolin (Tf) in HCl media and aqueous complexation with Ni(II). The equilibrium processes was investigated using a spectrophotometric technique and calculations. Equilibrium constant of protonation was determined using a non-linear Cox-Yates method. A...

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Bibliographic Details
Published in:Heterocyclic communications 2017-10, Vol.23 (5), p.395-400
Main Authors: Lutoshkin, Maxim A., Kuznetsov, Boris N., Levdansky, Vladimir A.
Format: Article
Language:English
Subjects:
Catalysis
Chemical Sciences
Coordination compounds
DFT
Environment and Society
Environmental Sciences
ligand
Nickel
Nonlinear analysis
O-donor
Protonation
Quantum chemistry
Spectrophotometry
taxifolin
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Summary:This study reports the acid-base properties of taxifolin (Tf) in HCl media and aqueous complexation with Ni(II). The equilibrium processes was investigated using a spectrophotometric technique and calculations. Equilibrium constant of protonation was determined using a non-linear Cox-Yates method. Analysis of Ni(II)-Tf complex species under metal dominance conditions was performed in tris-buffer solution. For interpretation and verification of experimental results the Def2-SVP/DFT/PBE0/SMD level was used.
ISSN:0793-0283
2191-0197
DOI:10.1515/hc-2017-0075