The successive discoveries of the cage-like D_2d B₄₀^−/0 and C₃/C₂ B₃₉⁻ mark the onset of borospherene chemistry. Based on extensive global minimum searches and first-principles theory calculations, we predict herein the possible existence of the axially chiral cage-like C₂ B₃₈⁺ (1/1′) and C₂ B₃₈²⁺ (3/3′) which are novel aromatic members of the borospherene family featuring a B₂₁ boron triple-chain on the waist and four B₆ hexagonal holes on the cage surface. Detailed bonding analyses show that the B₃₈⁺ (1) and B₃₈²⁺ (3) possess 12 and 11 delocalized π bonds over a σ-skeleton, respectively, following the universal bonding pattern of σ + π double delocalization of the borospherene family. Extensive molecular dynamics simulations indicate that both B₃₈⁺ (1) and B₃₈²⁺ (3) are dynamically stable at 700 K. The IR, Raman, and UV–vis spectra of these cluster cations are computationally simulated to facilitate their future spectral characterizations.

的连续的发现笼状d _2d的乙₄₀ ^{- / 0}和ç ₃ / c ^ ₂乙₃₉ ^-标记硼球烯化学的发作。基于广泛的全局最小值的搜索和第一原理的理论计算中，我们在此预测轴向手性笼状存在的可能Ç ₂乙₃₈ ⁺（1 / 1' ）和c ^ ₂乙₃₈ ²⁺（3 / 3' ）是硼球家族的新型芳香族成员，具有B腰部有_21个硼三链，笼子表面有四个B ₆六角孔。详细的键合分析表明，B ₃₈ ⁺（1）和B ₃₈ ²⁺（3）在σ骨架上分别具有12和11个离域的π键，遵循borospherene族的σ+π双离域的通用键模式。广泛的分子动力学模拟表明B ₃₈ ⁺（1）和B ₃₈ ²⁺（3）在700 K时动态稳定。这些簇阳离子的IR，拉曼和UV-vis光谱经过计算模拟，以方便其将来的光谱表征。