B38+ and B382+ New Aromatic Members of the Borospherene Family
The successive discoveries of the cage-like D2d B40-/0 and C3/C2 B39- 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 C2 B38+ (1/1' ) and C2 B382+ (3/3' ) which are novel aromatic members of the borospherene family featuring a B21 boron triple-chain on the waist and four B6 hexagonal holes on the cage surface. Detailed bonding analyses show that the B38+ (1) and B382+ (3) possess 12 and 11 delocalized p bonds over a r-skeleton, respectively, following the universal bonding pattern of σ+π double delocalization of the borospherene family. Extensive molecular dynamics simulations indicate that both B38+ (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.
