Fluxional Bonds in Planar B19−, Tubular Ta@B20−, and Cage‐Like B39

• Published in: Journal of computational chemistry Vol. 40; no. 9; pp. 966 - 970
• Main Authors: Yan, Miao, Li, Hai‐Ru, Zhao, Xiao‐Yun, Lu, Xiao‐Qin, Mu, Yue‐Wen, Lu, Hai‐Gang, Li, Si‐Dian
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 05.04.2019; Wiley Subscription Services, Inc
• Subjects: AdNDP; bonding patterns; Boron; Cages; Chemical bonds; first‐principles theory; fluxional bonds; Organic chemistry; structures

Based on detailed bonding analyses on the fluxional behaviors of planar B19−, tubular Ta@B20−, and cage‐like B39−, we propose the concept of fluxional bonds in boron nanoclusters as an extension of the classical localized bonds and delocalized bonds in chemistry. © 2018 Wiley Periodicals, Inc. Detai...