Abstract:

The unique B₃N₃ six-membered ring is an ideal template for the investigation of non-benzene aromaticity. The B₃N₃ isomer with a six-membered ring was fully optimized at the B3LYP-D3(BJ)/def2-TZVP level, and frequency validation was carried out simultaneously to confirm whether the structure was local minimum. Subsequently, the LOL-π color-filled map was drawn by Multiwfn 3.7 (dev) to accurately reveal the delocalized π-electrons and non-benzene aromaticity of the six-membered ring. This innovative experiment has pronounced advantages, such as strong operability and universality, high safety, and good generality.

Key words: B₃N₃ six-membered ring, LOL-π, Delocalized π bonds, Aromaticity