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The Quest for Stable Borozene Core in Main-Group Capped Inverse Sandwich Complexes, [(HE)2B6H6]2- (E=B, Al, Ga, In,
Gaurav Joshi1, Eluvathingal D Jemmis1
1Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore, 560012, India.
Abstract:
The ubiquitous chemistry of benzene led us to explore ways to stabilise analogous borozene, by capping them with appropriate groups. The mismatch in overlap of ring-cap fragment molecular orbitals in [(HB)2B6H6]2- is overcome by replacing the two BH caps with higher congeners of boron. We calculated the relative energies of all the polyhedral structural candidates for [(HE)2B6H6]2- (E=Al-Tl) and found hexagonal bipyramid (HBP) to be more stable with Al-H caps. A global minimum search also gives HBP as the most stable structure for [Al2B6H8]2-. The capped B6H6 ring in [(HAl)2B6H6]2- has aromaticity comparable to that of benzene.
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