Local probe-induced structural isomerization in a one-dimensional molecular array

Shigeki Kawai (), Orlando J. Silveira, Lauri Kurki, Zhangyu Yuan, Tomohiko Nishiuchi, Takuya Kodama, Kewei Sun, Oscar Custance, Jose L. Lado, Takashi Kubo () and Adam S. Foster ()
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Shigeki Kawai: National Institute for Materials Science
Orlando J. Silveira: Aalto University
Lauri Kurki: Aalto University
Zhangyu Yuan: National Institute for Materials Science
Tomohiko Nishiuchi: Osaka University
Takuya Kodama: Osaka University
Kewei Sun: National Institute for Materials Science
Oscar Custance: National Institute for Materials Science
Jose L. Lado: Aalto University
Takashi Kubo: Osaka University
Adam S. Foster: Aalto University

Nature Communications, 2023, vol. 14, issue 1, 1-7

Abstract: Abstract Synthesis of one-dimensional molecular arrays with tailored stereoisomers is challenging yet has great potential for application in molecular opto-, electronic- and magnetic-devices, where the local array structure plays a decisive role in the functional properties. Here, we demonstrate the construction and characterization of dehydroazulene isomer and diradical units in three-dimensional organometallic compounds on Ag(111) with a combination of low-temperature scanning tunneling microscopy and density functional theory calculations. Tip-induced voltage pulses firstly result in the formation of a diradical species via successive homolytic fission of two C-Br bonds in the naphthyl groups, which are subsequently transformed into chiral dehydroazulene moieties. The delicate balance of the reaction rates among the diradical and two stereoisomers, arising from an in-line configuration of tip and molecular unit, allows directional azulene-to-azulene and azulene-to-diradical local probe structural isomerization in a controlled manner. Furthermore, our theoretical calculations suggest that the diradical moiety hosts an open-shell singlet with antiferromagnetic coupling between the unpaired electrons, which can undergo an inelastic spin transition of 91 meV to the ferromagnetically coupled triplet state.

Date: 2023
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DOI: 10.1038/s41467-023-43659-4

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