Abstract

In this article, we will present a semi-empirical multilinear model that describes the antioxidant capacity of a series of polyphenols-derives compounds against the DPPH radical. The most relevant results are the following: First, the antioxidant capacity influenced by the HAT mechanism is associated to some extent with the homofuge index. Second, the SET mechanism can be described from the polarized spin reactivity indices, namely, the spin chemical potential and the spindonicity/philicity indices. This was applied to a series of polyphenolic compounds, obtaining suitable statistical parameters to validate the proposed model, which are associated with a significant model with predictive ability. © 2025 Elsevier B.V.