Hydration-induced modulation of aromaticity and reactivity in anthocyanidins: a quantum mechanical study

Key Points

• 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.