Double C–H bond activation of acetylene by atomic boron in forming aromatic cyclic-HBC2BH in solid neon. Issue 6 (28th April 2017)

• Record Type: Journal Article
• Authors: Jian, Jiwen; Li, Wei; Wu, Xuan; Zhou, Mingfei
• Is Part Of: Chemical science. Volume 8:Issue 6(2017)
• Page Start: 4443
• Page End: 4449
• Publication Date: 2017-04-28
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c7sc01399j
• Languages: English
• ISSNs: 2041-6520

Abstract

Abstract : Boron atoms react with acetylene to form an aromatic cyclic-HBC2 BH molecule via double C–H bond activation of acetylene in solid neon. Abstract : The organo-boron species formed from the reactions of boron atoms with acetylene in solid neon are investigated using matrix isolation infrared spectroscopy with isotopic substitutions as well as quantum chemical calculations. Besides the previously reported single C–H bond activation species, a cyclic-HBC2 BH diboron species is formed via double C–H bond activation of acetylene. It is characterized to have a closed-shell singlet ground state with planar D 2h symmetry. Bonding analysis indicates that it is a doubly aromatic species involving two delocalized σ electrons and two delocalized π electrons. This finding reveals the very first example of double C–H bond activation of acetylene in forming new organo-boron compounds.