Polycyclic aromatic hydrocarbons (PAHs) have applications in a wide variety of electronics, including organic light emitting diodes and field-effect transistors. These arenes tend to deviate from planarity, especially when sterically hindered, thereby forming twisted and/or bowl-shaped structures. In this computational study utilizing DFT and TDDFT, the structural, electronic, thermodynamic, and luminescent properties of various pyrene-containing PAHs will be discussed. The nucleus-independent chemical shift (NICS) values and energetics of the twisting of the arenes will also be used to discuss the electronic structure.

Computational studies of extremely twisted pyrene-fused N-heterocyclic germylenes and diazaborolidines

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.