Axially Chiral Cage-Like B38+ and B382+: New Aromatic Members of the Borospherene Family

The successive discoveries of the cage-like D-2d B-40(-/0) and C-3/C-2 B-39(-) mark the onset of borospherene chemistry. Based on extensive global minimum searches and first-principles theory calculations, we predict herein the possible existence of the axially chiral cage-like C-2 B-38(+) (1/1 ') and C-2 B-38(2+) (3/3 ') which are novel aromatic members of the borospherene family featuring a B-21 boron triple-chain on the waist and four B-6 hexagonal holes on the cage surface. Detailed bonding analyses show that the B-38(+) (1) and B-38(2+) (3) possess 12 and 11 delocalized pi bonds over a sigma-skeleton, respectively, following the universal bonding pattern of sigma + pi double delocalization of the borospherene family. Extensive molecular dynamics simulations indicate that both B-38(+) (1) and B-38(2+) (3) are dynamically stable at 700 K. The IR, Raman, and UV-vis spectra of these cluster cations are computationally simulated to facilitate their future spectral characterizations.

Automated summary

The possible existence of novel aromatic members of the borospherene family, C-2 B-38(+) (1/1 ') and C-2 B-38(2+) (3/3 '), with unique structure and bonding properties, are predicted in this study. Molecular dynamics simulations indicate that both cluster cations are dynamically stable at high temperatures. Computational simulations of IR, Raman, and UV-vis spectra of these cluster cations are provided to facilitate future spectral characterizations.