Pei Ling, Yan Miao, Zhao Xiao-Yun, Mu Yue-Wen, Lu Hai-Gang, Wu Yan-Bo, Li Si-Dian
Institute of Molecular Science, Shanxi University Taiyuan 030006 China
Department of Chemical Engineering and Safety, Binzhou University Binzhou 256603 China.
RSC Adv. 2020 Mar 10;10(17):10129-10133. doi: 10.1039/d0ra01087a. eCollection 2020 Mar 6.
Since the discovery of the cage-like borospherenes B and the first axially chiral borospherenes / B , a series of fullerene-like boron clusters in different charge states have been reported in theory. Based on extensive global minimum searches and first-principles theory calculations, we present herein two new axially chiral members B (I) and B (VI) to the borospherene family. B (I) features two equivalent heptagons on the top and one octagon at the bottom on the cage surface, while B (VI) possesses two equivalent heptagons on top and two equivalent heptagons at the bottom. Detailed bonding analyses show that both sea-shell-like B (I) and B (VI) follow the universal σ + π double delocalization bonding pattern of the borospherene family, with ten delocalized π bonds over a σ skeleton, rendering spherical aromaticity to the systems. Extensive molecular dynamics simulations show that these novel borospherenes are kinetically stable below 1000 K. The IR, Raman, and UV-vis spectra of B (I) and B (VI) are computationally simulated to facilitate their future experimental characterizations.
自从笼状硼球烯(B)和首个轴向手性硼球烯(/B)被发现以来，理论上已经报道了一系列不同电荷状态的类富勒烯硼簇。基于广泛的全局极小值搜索和第一性原理理论计算，我们在此向硼球烯家族中引入两个新的轴向手性成员(B)（I）和(B)（VI）。(B)（I）在笼表面顶部有两个等效的七边形，底部有一个八边形，而(B)（VI）在顶部有两个等效的七边形，底部有两个等效的七边形。详细的键合分析表明，壳状的(B)（I）和(B)（VI）都遵循硼球烯家族通用的(\sigma + \pi)双离域键合模式，在(\sigma)骨架上有十个离域(\pi)键，赋予体系球形芳香性。广泛的分子动力学模拟表明，这些新型硼球烯在(1000 K)以下动力学稳定。对(B)（I）和(B)（VI）的红外、拉曼和紫外可见光谱进行了计算模拟，以促进它们未来的实验表征。
