Boroxine- and borazine-cage analogs to C₂₀, C₆₀, and C₇₀ were calculated and compared in terms of structure, strain indicators, and physical properties relevant to nanoscale applications. The results show C₆₀ and C₇₀ type cages are less strained than the smaller congener, primarily due to minimized bending in the B-arylene-B segments. The smallest cage calculated has a diameter of 2.4 nm, which increases up to 4.9 nm by either variation of the polyhedron (C₂₀ < C₆₀ < C₇₀-type cage) or organic spacer elongation between boron centers. All calculated cages are porous (apertures ranging from 0.6 to 1.9 nm). Molecular electrostatic potential and Hirshfeld population analysis revealed both nucleophilic and electrophilic sites in the interior and exterior cage surfaces. HOMO–LUMO gaps range from 3.98 to 4.89 eV and 5.10–5.18 eV for the boroxine- and borazine-cages, respectively. Our findings provide insights into the design and properties of highly porous boroxine and borazine cages for nanoscience.

中文翻译：

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来自平面建筑单元的纳米级十二面体和富勒烯型有机硼氧烷和硼嗪笼


计算了 C ₂₀ 、 C ₆₀ 和 C ₇₀ 的环硼氧烷和环硼氮烷笼类似物，并在结构、应变指标和物理性质方面进行了比较与纳米级应用相关。结果表明，C ₆₀ 和 C ₇₀ 型笼的应变小于较小的同类笼，这主要是由于 B-亚芳基-B 片段的弯曲最小化。计算出的最小笼的直径为 2.4 nm，通过多面体的任一变化 (C ₂₀ < C ₆₀ < C ₇₀ ，直径增加到 4.9 nm型笼）或硼中心之间的有机间隔伸长。所有计算的笼子都是多孔的（孔径范围为 0.6 至 1.9 nm）。分子静电势和赫什菲尔德布居分析揭示了笼内部和外部表面的亲核和亲电位点。环硼氧烷笼和环硼氮烷笼的 HOMO-LUMO 能隙范围分别为 3.98 至 4.89 eV 和 5.10-5.18 eV。我们的研究结果为纳米科学中高多孔环硼氧烷和环硼氮烷笼的设计和性能提供了见解。