Dielectric environment effects on rylene‐based organic fluorophores: A quantum mechanical study

• DOI: 10.1002/bkcs.70023
• Publication Date: 2025-05-08T04:35:19Z
• Authors: Larissa Kupriyanova; Banyu Firdaus Soe...; Juyoung Hwang; Myeongkee Park; Minseok Kwak; Yeonjoon Kim

Abstract Rylene derivatives are known for their strong fluorescence, large absorption coefficients, and outstanding thermal photo‐stability. We report quantum‐mechanical (QM) calculations of various Lumogen® dyes encapsulated within core‐stabilized micelles. Theoretical methods were employed to calculate dyes' wavelengths, including time‐dependent density functional theory configuration interaction with implicit solvation models. Then, the calculated spectra compared experimental ones. observed wavelength shifts correlated structural features solvents identified from QM statistical analysis. Such insights enabled prediction characteristics rylene‐based materials in dielectric environments by developing regression