Sea-shell-like B(31)(+) and B(32): two new axially chiral members of the borospherene family

Since the discovery of the cage-like borospherenes D(2d) B(40)(−/0) and the first axially chiral borospherenes C(3)/C(2) B(39)(−), a series of fullerene-like boron clusters in different charge states have been reported in theory. Based on extensive global minimum searches and first-principles theory calculations, we present herein two new axially chiral members C(2) B(31)(+) (I) and C(2) B(32) (VI) to the borospherene family. B(31)(+) (I) features two equivalent heptagons on the top and one octagon at the bottom on the cage surface, while B(32) (VI) possesses two equivalent heptagons on top and two equivalent heptagons at the bottom. Detailed bonding analyses show that both sea-shell-like B(31)(+) (I) and B(32) (VI) follow the universal σ + π double delocalization bonding pattern of the borospherene family, with ten delocalized π bonds over a σ skeleton, rendering spherical aromaticity to the systems. Extensive molecular dynamics simulations show that these novel borospherenes are kinetically stable below 1000 K. The IR, Raman, and UV-vis spectra of B(31)(+) (I) and B(32) (VI) are computationally simulated to facilitate their future experimental characterizations.