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From molecular design to macroscopic control: Tailoring aggregate-state stacking and optical properties of polycyclic aromatic hydrocarbons through precise functionalization
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DOI：10.1016/j.dyepig.2026.113670.png)
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Abstract
En 中文
Aggregate structures, crucial for material functionality, remain challenging to predict via easy molecular design. Thus, this study focuses on how to regulate the aggregate structures of polycyclic aromatic hydrocarbons (PAHs) via simple functional group modification with different electronic effect, taking anthracene and pyrene derivatives (An-R and Py-R) as examples. Through comprehensive analyses including NMR, XRD, SEM and spectroscopy, we show that electron-withdrawing groups shorten the centroid distance between aromatic rings and enhance pi-pi stacking, whereas electron-donating groups increase molecular separation. Combined experimental and theoretical results correlate this behavior with modulations in molecular surface electron density and intermolecular charge transfer, which further influence ground- and excited-state properties such as emission wavelength, spectral shape, quantum yield, and spin-orbit coupling. These functional-group-dependent features enable applications in fluorescent inks, dyes, and information technology. This work establishes a molecular-toaggregate design strategy, providing a rational approach to tailor material properties through single-molecule functionalization.
Keywords:
Aggregates
Functional groups
pi-pi stacking
Photophysical properties
Electronic effect
Journal
IF:
4.2
Papers:
1.3W
Citations:
2.9W
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Cited Papers