title: Concentric dual π aromaticity in bowl-like B30 cluster: an all-boron analogue of corannulene.
abstract: A chemical bonding model is presented for the bowl-like C5v B30 global-minimum cluster with a central pentagonal hole. The B30 cluster is composed of three concentric boron rings: first B5, second B10, and third B15. The first and second B rings constitute an inner double-chain ribbon and support a delocalized π sextet. The second and third rings form an outer double-chain ribbon, where 14π delocalized electrons are situated. The unique π systems lead to concentric dual π aromaticity for B30, a concept established from concerted computational data on the bases of canonical molecular orbital (CMO) analysis, adaptive natural density partitioning (AdNDP), nucleus-independent chemical shifts (NICS), and natural charge calculations. A proposal is put forward that the bowl-like B30 cluster is an exact all-boron analogue of corannulene (C20H10), a fragment of C60 fullerene. The bonding nature of corannulene is revisited and fully elucidated herein. A comparison of the bonding patterns in bowl-like C5v B30 cluster and two other structural isomers (Cs and C1) unravels the mechanism as to why the defective hole prefers to be positioned at the center.
authors: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. hj.zhai@sxu.edu.cn.
authors: Kang
authors: K
authors: Wang
authors: Department of Chemical Engineering, Binzhou University, Binzhou 256603, China. ldz005@126.com.
authors: Da-Zhi
authors: DZ
authors: Li
authors: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. hj.zhai@sxu.edu.cn.
authors: Rui
authors: R
authors: Li
authors: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. hj.zhai@sxu.edu.cn.
authors: Lin-Yan
authors: LY
authors: Feng
authors: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. hj.zhai@sxu.edu.cn.
authors: Ying-Jin
authors: YJ
authors: Wang
authors: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. hj.zhai@sxu.edu.cn and State Key Laboratory of Quantum Optics and Quantum Optics Devices, Shanxi University, Taiyuan 030006, China.
authors: Hua-Jin
authors: HJ
authors: Zhai