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- Title
Cage-Like B<sub>41</sub><sup>+</sup> and B<sub>42</sub><sup>2+</sup>: New Chiral Members of the Borospherene Family.
- Authors
Qiang Chen; Su-Yan Zhang; Hui Bai; Wen-Juan Tian; Ting Gao; Hai-Ru Li; Chang-Qing Miao; Yue-Wen Mu; Hai-Gang Lu; Hua-Jin Zhai; Si-Dian Li
- Abstract
The newly discovered borospherenes B40-/0 and B39- 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 cagelike C1 B41+ (1) and C2 B422+ (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 (C8H8). Chemical bonding analyses show that there exists a three-center two-electron s bond on each B3 triangle and twelve multicenter two-electron π bonds over the σ skeleton. Molecular dynamics simulations indicate that C1 B41+ (1) fluctuates above 300 K, whereas C2 B422+ (2) remains dynamically stable. The infrared and Raman spectra of these borospherene cations are predicted to facilitate their experimental characterizations.
- Subjects
BORON; ENANTIOMERS; CUBANES; CHEMICAL bonds; MOLECULAR dynamics; RAMAN spectra
- Publication
Angewandte Chemie, 2015, Vol 127, Issue 28, p8278
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/anie.201501588