Preliminary Study of Structure–Photoelectric Relationships from Pore-defected π-Extended Helicenes to All-Hexatomic Ring PAHs

The Quantitative Structure–Property Relationship (QSPR) analysis aims to model quantitatively how molecular structural features influence properties. Applying QSPR to polycyclic aromatic hydrocarbons (PAHs), however, is challenging due to the extensive diversity in their structural parameters, including ring number, size, shape, and arrangement. Inspired by our recent-reported π-extended helicene systems, we investigated the mathematical relationship between structural parameters─specifically the number (n) of hexatomic rings in the conjugated backbone of all-hexatomic ring PAHs (HexaPAHs)─and their photoelectric properties, including the longest absorption wavelength, the longest emission wavelength, and the maximum fluorescence emission wavelength. This relationship exhibited good predictability for both the π-extended helicene systems and a series of previously reported HexaPAHs. These findings not only advance the predictive modeling of photoelectric properties but also facilitate electronic bandgap tuning, structure-controlled functionalization, and the rational design of high-performance materials with tailored optical and electronic characteristics.