Electron-flux infrared response to varying π-bond topology in charged aromatic monomers

Héctor Álvaro Galué (), Jos Oomens, Wybren Jan Buma and Britta Redlich ()
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Héctor Álvaro Galué: Van’t Hoff Institute for Molecular Sciences, University of Amsterdam
Jos Oomens: Van’t Hoff Institute for Molecular Sciences, University of Amsterdam
Wybren Jan Buma: Van’t Hoff Institute for Molecular Sciences, University of Amsterdam
Britta Redlich: Radboud University, Institute for Molecules and Materials, FELIX Laboratory

Nature Communications, 2016, vol. 7, issue 1, 1-12

Abstract: Abstract The interaction of delocalized π-electrons with molecular vibrations is key to charge transport processes in π-conjugated organic materials based on aromatic monomers. Yet the role that specific aromatic motifs play on charge transfer is poorly understood. Here we show that the molecular edge topology in charged catacondensed aromatic hydrocarbons influences the Herzberg-Teller coupling of π-electrons with molecular vibrations. To this end, we probe the radical cations of picene and pentacene with benchmark armchair- and zigzag-edges using infrared multiple-photon dissociation action spectroscopy and interpret the recorded spectra via quantum-chemical calculations. We demonstrate that infrared bands preserve information on the dipolar π-electron-flux mode enhancement, which is governed by the dynamical evolution of vibronically mixed and correlated one-electron configuration states. Our results reveal that in picene a stronger charge π-flux is generated than in pentacene, which could justify the differences of electronic properties of armchair- versus zigzag-type families of technologically relevant organic molecules.

Date: 2016
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DOI: 10.1038/ncomms12633

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