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

[摘要] 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 ab initio 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.

[学科分类] 内科医学

[关键词] DFT;ligand;O-donor;taxifolin