title: Dehydrogenative homocoupling of terminal alkenes on copper surfaces: a route to dienes.
abstract: Homocouplings of hydrocarbon groups including alkynyl (sp(1) ), alkyl (sp(3) ), and aryl (sp(2) ) have recently been investigated on surfaces with the interest of fabricating novel carbon nanostructures/nanomaterials and getting fundamental understanding. Investigated herein is the on-surface homocoupling of an alkenyl group which is the last elementary unit of hydrocarbons. Through real-space direct visualization (scanning tunneling microscopy imaging) and density functional theory calculations, the two terminal alkenyl groups were found to couple into a diene moiety on copper surfaces, and is contrary to the common dimerization products of alkenes in solution. Furthermore, detailed DFT-based transition-state searches were performed to unravel this new reaction pathway.
authors.affiliation: Tongji-Aarhus Joint Research Center for Nanostructures and Functional Nanomaterials, College of Materials Science and Engineering, Tongji University, Caoan Road 4800, Shanghai 201804 (P.R. China).
authors.forename: Qiang
authors.initials: Q
authors.lastname: Sun
authors.forename: Liangliang
authors.initials: L
authors.lastname: Cai
authors.forename: Yuanqi
authors.initials: Y
authors.lastname: Ding
authors.forename: Lei
authors.initials: L
authors.lastname: Xie
authors.forename: Chi
authors.initials: C
authors.lastname: Zhang
authors.forename: Qinggang
authors.initials: Q
authors.lastname: Tan
authors.forename: Wei
authors.initials: W
authors.lastname: Xu
keywords: copper surfaces; density functional calculations; dimerization; homocoupling; surface chemistry