Abstract
Global-searching for B8C10− anion and B8C10 neutral is executed based on CALYPSO genetic algorithm with DFT calculations, and their structural and bonding properties are investigated by quantum chemical calculations. B8C10− anion has a cross-bridged three-ringed structure, while B8C10 neutral adopts a C2v symmetric planar polycyclic structure cross-bridged by the central CC bond. B8C10− can be regarded as a superhalogen anion because of the large VDE of 3.56 eV. B8C10 neutral has a closed-shell electronic configuration with HOMO-LUMO gap of 2.44 eV and σ plus π double delocalized bonding characters. More interestingly, B8C10 neutral exhibits some aromaticity.
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