Twisting BN-Acenes: A Computational Study

BN-acenes, where a B–N bond replaces a CC bond, display modified optical and electronic properties compared with the parent acenes. Twisting acenes is an additional strategy to modify their photophysical and electronic properties. However, attempts to twist linear BN-acenes have not been reported. In this study, we employed computational tools to investigate the thermodynamic and electronic characteristics of twisted BN-anthracenes. Our findings indicate that the position of the nitrogen atom within the carbon skeleton is crucial for reducing strain energy and that a greater tuning of the HOMO–LUMO gap is achievable for BN-acenes compared to their all-carbon analogue.