Triple‐ring tubular MB36 (M = Mg, Ca, Sr, Ba) with threefold aromaticity

Abstract

AbstractThe modification with alkaline‐earth metals to the energy unfavorable triple‐ring B36 result in a family of stable triple‐ring tubular MB36 (M = Mg, Ca, Sr, Ba). The triple‐ring structures are highly energy favorable than the structures on the basis of the global‐minimum of B36 which is experimentally known as planar structure with dual aromaticity. Basic chemical bonding analysis reveals the σ and dual π aromaticity of these triple‐ring tubes, which refer to threefold aromaticity and result in the chemical stability. Large energy gap and high formation energy support their stability. Highly negative NICS values sustain the same conclusion. This findings hint the possibility of experimental synthesis of triple‐ring tube by importing metals.