Abstract

Inspired by the double-aromatic (sigma and pi) C6H3+, C6I62+, and C-6(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+, B3N3Br62+, B3N3I62+, B3N3(SeH)(6)(2+), and B3N3(TeH)(6)(2+). Our DFT calculations indicate that the ring-shaped planar structures of B3N3H3+, B3N3I62+, and B3N3(TeH)(6)(2+)are more stable in the singlet state, while those of B(3)N(3)Br(6)(2+)and B3N3(SeH)(6)(2+)prefer the triplet state. Besides, exploration of the potential energy surface shows that the ring-shaped structure is the putative global minimum only for B3N3I62+. According to chemical bonding analysis, B3N3H3+, B3N3I62+, and B3N3(TeH)(6)(2+)have sigma and pi delocalized bonds. The number of delocalized sigma/pi electrons is 2/6 for the first, and 10/6 for the second and third, similar to what their carbon analogs exhibit. Finally, the analysis of the magnetically induced current density allows B3N3H3+, B3N3I62+, and B3N3(TeH)(6)(2+)to be classified as strongly sigma aromatic, and poorly pi aromatic compounds.