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.

中文翻译：

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主基团封端反夹层配合物 [(HE)2B6H6]2- (E=B、Al、Ga、In 和 Tl) 中稳定硼核心的探索


苯的化学性质无处不在，促使我们探索通过用适当的基团封端类似的硼氮来稳定它们的方法。 [(HB)2B6H6]2- 中环帽片段分子轨道重叠的不匹配通过用更高的硼同系物替换两个 BH 帽来克服。我们计算了 [(HE)2B6H6]2- (E = Al-Tl) 的所有多面体结构候选者的相对能量，发现六角双锥 (HBP) 在 Al-H 帽的作用下更加稳定。全局最小值搜索也给出了 HBP 作为 [Al2B6H8]2‐ 的最稳定结构。 [(HAl)2B6H6]2- 中的封端 B6H6 环具有与苯相当的芳香性。