Cage-like B39+ clusters with the bonding pattern of σ + π double delocalization: new members of the borospherene family.
Phys Chem Chem Phys
; 19(18): 10998-11003, 2017 May 10.
Article
en En
| MEDLINE
| ID: mdl-28422206
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.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2017
Tipo del documento:
Article