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.