The aim is to understand how hydration affects the aromatic properties and reactivity of anthocyanidins, which could impact food packaging applications.
Utilized quantum mechanical calculations to analyze hydration effects.
Evaluated changes in aromaticity and orbital delocalization.
Assessed local and global reactivity descriptors.
Hydration alters the aromaticity of anthocyanidins significantly.
Changes in orbital delocalization were observed with varying hydration levels.
Hydration impacts both local and global reactivity, indicating potential packaging applications.
Abstract
This study explores the hydration effects on aromaticity, orbital delocalization, and local and global reactivity descriptors of anthocyanidins, with relevance to food packaging and its monitoring.