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Issue 17, 2018
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Anharmonicity in a double hydrogen transfer reaction studied in a single porphycene molecule on a Cu(110) surface

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Abstract

Anharmonicity plays a crucial role in hydrogen transfer reactions in hydrogen-bonding systems, which leads to a peculiar spectral line shape of the hydrogen stretching mode as well as highly complex intra/intermolecular vibrational energy relaxation. Single-molecule study with a well-defined model is necessary to elucidate a fundamental mechanism. Recent low-temperature scanning tunnelling microscopy (STM) experiments revealed that the ciscis tautomerization in a single porphycene molecule on Cu(110) at 5 K can be induced by vibrational excitation via an inelastic electron tunnelling process and the N–H(D) stretching mode couples with the tautomerization coordinate [Kumagai et al. Phys. Rev. Lett. 2013, 111, 246101]. Here we discuss a pronounced anharmonicity of the N–H stretching mode observed in the STM action spectra and the conductance spectra. Density functional theory calculations find a strong intermode coupling of the N–H stretching with an in-plane bending mode within porphycene on Cu(110).

Graphical abstract: Anharmonicity in a double hydrogen transfer reaction studied in a single porphycene molecule on a Cu(110) surface

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Publication details

The article was received on 09 Jan 2018, accepted on 29 Mar 2018 and first published on 29 Mar 2018


Article type: Paper
DOI: 10.1039/C8CP00178B
Citation: Phys. Chem. Chem. Phys., 2018,20, 12112-12119
  • Open access: Creative Commons BY license
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    Anharmonicity in a double hydrogen transfer reaction studied in a single porphycene molecule on a Cu(110) surface

    S. Liu, D. Baugh, K. Motobayashi, X. Zhao, S. V. Levchenko, S. Gawinkowski, J. Waluk, L. Grill, M. Persson and T. Kumagai, Phys. Chem. Chem. Phys., 2018, 20, 12112
    DOI: 10.1039/C8CP00178B

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