Tuning the HOMO–LUMO Gap of Pyrene Effectively via Donor–Acceptor Substitution: Positions 4,5 Versus 9,10

Donor and acceptor substituents were introduced at pyrene’s K-regions in order to engineer its optoelectronic properties. A study of the influence of the substitution pattern on the frontier orbitals as well as on the molecular packing is provided. A comparison with the pure donor and acceptor substituted pyrene derivatives highlights the strong impact of the presented donor–acceptor substitution.为调控芘（pyrene）的光电性质，研究人员在其K区引入给体与受体取代基。本研究考察了取代模式对前线轨道及分子堆积的影响。通过与纯给体取代、纯受体取代的芘衍生物进行对比，凸显了本文提出的给体-受体双取代策略的显著作用。