Concentric dual π aromaticity in bowl-like B30 cluster: an all-boron analogue of corannulene. Issue 33 (8th August 2016)

• Record Type: Journal Article
• Authors: Wang, Kang; Li, Da-Zhi; Li, Rui; Feng, Lin-Yan; Wang, Ying-Jin; Zhai, Hua-Jin
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 33(2016)
• Page Start: 23304
• Page End: 23311
• Publication Date: 2016-08-08
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp04464f
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The bowl-like B30 cluster is an all-boron analogue of corannulene, featuring concentric dual π aromaticity with 6π and 14π electrons for the inner and the outer boron ribbons, respectively. Abstract : A chemical bonding model is presented for the bowl-like C 5v 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 (C20 H10 ), 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 C 5v B30 cluster and two other structural isomers ( C s and C 1 ) unravels the mechanism as to why the defective hole prefers to be positioned at the center.