Aromatic cage-like B34 and B35+: new axially chiral members of the borospherene family

Shortly after the discovery of all-boron fullerenes D2d B40−/0 (borospherenes), the first axially chiral borospherenes C3/C2 B39− were characterized in experiments in 2015. Based on extensive global minimum searches and first-principles theory calculations, we present herein two new axially chiral m...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2018, Vol.20 (22), p.15344-15349
Main Authors: Liu, Hui, Chen, Qiang, Li, Hai-Ru, Xiao-Yun, Zhao, Xin-Xin, Tian, Yue-Wen, Mu, Hai-Gang Lu, Si-Dian, Li
Format: Article
Language:English
Subjects:
Boron
Cages
Computer simulation
First principles
Hexagons
Molecular chains
Molecular dynamics
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Summary:Shortly after the discovery of all-boron fullerenes D2d B40−/0 (borospherenes), the first axially chiral borospherenes C3/C2 B39− were characterized in experiments in 2015. Based on extensive global minimum searches and first-principles theory calculations, we present herein two new axially chiral members to the borospherene family: the aromatic cage-like C2 B34(1) and C2 B35+(2). Both B34(1) and B35+(2) feature one B21 boron triple chain on the waist and two equivalent heptagons and hexagons on the cage surface, with the latter being obtained by the addition of B+ into the former at the tetracoordinate defect site. Detailed bonding analyses show that they follow the universal bonding pattern of σ + π double delocalization, with 11 delocalized π bonds over a σ skeleton. Extensive molecular dynamics simulations show that these borospherenes are kinetically stable below 1000 K and start to fluctuate at 1200 K and 1100 K, respectively. The IR, Raman, and UV-vis spectra of 1 and 2 are computationally simulated to facilitate their experimental characterization.
ISSN:1463-9076
1463-9084
DOI:10.1039/c8cp01769g