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

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

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2023-11-25

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en

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1
7741

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Nature Communications, Volume 14, issue 1

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.

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Publisher Copyright: © 2023. The Author(s).

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Kawai, S, Silveira, O J, Kurki, L, Yuan, Z, Nishiuchi, T, Kodama, T, Sun, K, Custance, O, Lado, J L, Kubo, T & Foster, A S 2023, ' Local probe-induced structural isomerization in a one-dimensional molecular array ', Nature Communications, vol. 14, no. 1, 7741, pp. 7741 . https://doi.org/10.1038/s41467-023-43659-4