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

ABSTRACT: This study explores the hydration effects on aromaticity, orbital delocalization, and local and global reactivity descriptors of anthocyanidins. Using the Harmonic Oscillator Model of Aromaticity (HOMA) and para-delocalization index (PDI), the quantitative assessment of the aromaticity of the three rings in anthocyanidins is performed. It revealed that the hydration generally increases their aromaticity, though the extent of change varies across different rings in the skeletal structure. The HOMA and PDI indices show consistent trends in aromaticity, with ring B exhibiting the highest aromaticity, followed by fused rings, i.e., ring A and ring C. The study also highlights the role of orbital delocalization indices (ODI) in understanding the hydration effects on the electronic

SUBMITTER: Shankar A 

PROVIDER: S-EPMC12825114 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature