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

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...

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Published inJournal 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
LanguageEnglish
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
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Summary: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. Detailed bonding analyses on fluxional boron nanoclusters suggest the existence of fluxional bonds in electron‐deficient systems with low energy barriers as an extension of the classical localized bonds and delocalized bonds in chemistry.
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ISSN:0192-8651
1096-987X
1096-987X
DOI:10.1002/jcc.25728