Issue 18, 2017

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

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

Supplementary files

Article information

Article type
Communication
Submitted
02 févr. 2017
Accepted
29 mars 2017
First published
05 avr. 2017

Phys. Chem. Chem. Phys., 2017,19, 10998-11003

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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