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\begin{document}

\title{Topology Delimited Radical-Scavenging Propensity of Monohydroxycinnamic
Acids}



\author[1]{Lyuben Borislavov}%
\author[2]{Zhivko Velkov}%
\author[1]{Alia Tadjer}%
\affil[1]{University of Sofia Saint Kliment Ohridski Faculty of Chemistry and Pharmacy}%
\affil[2]{South West University Neofit Rilski}%


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  \date{May 25, 2024}


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\begin{abstract}
Hydroxyl derivatives of cinnamic acid, both natural and synthetic, are
well-known antioxidants. However, not all of them feature the same
radical-scavenging propensity. Establishing the relation between
structure and reactivity towards radical of those species plays a
crucial role in the design of novel antioxidant pharmaceuticals founded
on the same parent structure. The study aims at clarifying the
relationship between topology, geometry, electron and spin density
distribution and the radical-scavenging activity. Different mechanisms
are discussed based on the enthalpies of the possible structures
generated in the process of dissociation of the OH-bonds. All structures
are modelled utilizing first principles methods and accounting for the
polar medium at neutral pH (B3LYP/6-311++G**/PCM). A hybrid mechanism is
suggested applicable not only to hydroxylated cinnamic acids but to
phenolic acids in polar environment in general.%
\end{abstract}%



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