Computational studies of extremely twisted arene-fused N-heterocyclic boranes and N-heterocyclic germylenes

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, and photophysical properties of various benzene- and pyrene-fused N-heterocyclic boranes and N-heterocyclic germylenes will be discussed.