Unfolding the Photophysical Behavior of Luminescent Polymeric Films Containing β‑Diketonate Tetrakis Eu^III Complexes via Multilayer Quantum Mechanics.

ABSTRACT: The elucidation of the mechanisms governing the photophysical properties of trivalent lanthanide (Ln^III) complexes embedded in polymeric matrices, such as poly-(methyl) methacrylate (PMMA) and polyvinylidene fluoride (PVDF), is challenging due to their intricate composite nature. Although theoretical modeling offers insights into film luminescence, conventional computational strategies face significant limitations. Given the large-scale nature of these systems, which encompass thousands of atoms, full-scale quantum mechanical (QM) simulations are impractical. Existing methodologies often integrate molecular mechanics (MM) with QM, yet such hybrid frameworks introduce inaccuracies in excited-state calculations. To address these challenges, this study proposes a multilevel computa

SUBMITTER: Saraiva LF 

PROVIDER: S-EPMC12290699 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature