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

 The successive discoveries of the cage-like D2d B 40-/0 and C3/C2 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 B38+ (1/10) and C2 B382+ (3/30) 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 B382+ (3) possess 12 and 11 delocalized p bonds over a r-skeleton, respectively, following the  universal bonding pattern of r ? p double delocalization of the borospherene family. Extensive molecular dynamics  simulations indicate that both B 38+ (1) and B382+ (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.