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Cage‐Like B 41 + and B 42 2+ : New Chiral Members of the Borospherene Family
Author(s) -
Chen Qiang,
Zhang SuYan,
Bai Hui,
Tian WenJuan,
Gao Ting,
Li HaiRu,
Miao ChangQing,
Mu YueWen,
Lu HaiGang,
Zhai HuaJin,
Li SiDian
Publication year - 2015
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201501588
Subject(s) - crystallography , raman spectroscopy , boron , cage , spectral line , degenerate energy levels , enantiomer , chemistry , materials science , stereochemistry , physics , combinatorics , organic chemistry , astronomy , optics , mathematics , quantum mechanics
The newly discovered borospherenes B 40 −/0 and B 39 − mark the onset of a new class of boron nanostructures. Based on extensive first‐principles calculations, we introduce herein two new chiral members to the borospherene family: the cage‐like C 1 B 41 + ( 1 ) and C 2 B 42 2+ ( 2 ), both of which are the global minima of the systems with degenerate enantiomers. These chiral borospherene cations are composed of twelve interwoven boron double chains with six hexagonal and heptagonal faces and may be viewed as the cuborenes analogous to cubane (C 8 H 8 ). Chemical bonding analyses show that there exists a three‐center two‐electron σ bond on each B 3 triangle and twelve multicenter two‐electron π bonds over the σ skeleton. Molecular dynamics simulations indicate that C 1 B 41 + ( 1 ) fluctuates above 300 K, whereas C 2 B 42 2+ ( 2 ) remains dynamically stable. The infrared and Raman spectra of these borospherene cations are predicted to facilitate their experimental characterizations.