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

文献情報

出版日 2017-04-05

DOI 10.1039/C7CP00725F

インパクトファクター 3.676

著者

Xiao-Yun Zhao, Qiang Chen, Hai-Ru Li, Yue-Wen Mu, Hai-Gang Lu, Si-Dian Li

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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