Abstract
Abstract This article focuses on the aqueous complexation between two flavonoids (morin and morinsulfonate) and Pb2+ at constant ionic strength I=0.5 M (NaClO4). The determination of stability constants of ML complexes were performed at wide pH range. Two obtained constants are 14.8 ± 0.1 and 15.2 ± 0.1 logarithmic units for morin and morin-5’-sulfonic acid, respectively. For estimating the thermodynamic stability of the complexes studied, the Def2-SV(P)/DFT/PBE0/SMD method has been used. Different computational models were tested to describe the data obtained. The theoretical values of logK reproduce the experimental parameters within reasonable errors.
Highlights
The density functional theory (DFT) calculations at level Def2-SV(P)/PBE0/SMD were carried out to assess the thermodynamic stability of each tautomer
Twelve conditional and two “true” equilibrium stability constants were obtained in diapason pH 2.2-3.4 at I=0.5 M (NaClO4)
It was established that using a small number of explicit water (1-2 molecules) makes it possible to achieve discrepancies of stability constants within ±1.0 logarithmic units
Summary
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