Searching for double σ- and π-aromaticity in borazine derivatives.

ABSTRACT: Inspired by the double-aromatic (σ and π) C₆H₃ ⁺, C₆I₆ ²⁺, and C₆(SePh)₆ ²⁺ ring-shaped compounds, herein we theoretically study their borazine derivative analogues. The systems studied are the cation and dications with formulas B₃N₃H₃ ⁺, B₃N₃Br₆ ²⁺, B₃N₃I₆ ²⁺, B₃N₃(SeH)₆ ²⁺, and B₃N₃(TeH)₆ ²⁺. Our DFT calculations indicate that the ring-shaped planar structures of B₃N₃H₃ ⁺, B₃N₃I₆ ²⁺, and

SUBMITTER: Pino-Rios R 

PROVIDER: S-EPMC9056176 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature