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Issue 18, 2017
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Cage-like B39+ clusters with the bonding pattern of σ + π double delocalization: new members of the borospherene family

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Abstract

The recently observed cage-like borospherenes D2d B40−/0 and C3/C2 B39 have attracted considerable attention in chemistry and materials science. Based on extensive global minimum searches and first-principles theory calculations, we present herein the possibility of cage-like Cs B39+ (1) and Cs B39+ (2) which possess five hexagonal and heptagonal faces and one filled hexagon and follow the bonding pattern of σ + π double delocalization with 12 delocalized π bonds over a σ-skeleton, adding two new members to the borospherene family. IR, Raman, and UV-vis spectra of Cs B39+ (1) and Cs B39+ (2) are computationally simulated to facilitate their experimental characterization.

Graphical abstract: Cage-like B39+ clusters with the bonding pattern of σ + π double delocalization: new members of the borospherene family

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Article information


Submitted
02 Feb 2017
Accepted
29 Mar 2017
First published
05 Apr 2017

Phys. Chem. Chem. Phys., 2017,19, 10998-11003
Article type
Communication

Cage-like B39+ clusters with the bonding pattern of σ + π double delocalization: new members of the borospherene family

X. Zhao, Q. Chen, H. Li, Y. Mu, H. Lu and S. Li, Phys. Chem. Chem. Phys., 2017, 19, 10998
DOI: 10.1039/C7CP00725F

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