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Issue 2, 2017
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Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry

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Abstract

We apply a combination of state-of-the-art experimental and quantum-chemical methods to elucidate the electronic and chemical energetics of hydrogen adduction to a model open-shell graphene fragment. The lowest-energy adduct, 1H-phenalene, is determined to have a bond dissociation energy of 258.1 kJ mol−1, while other isomers exhibit reduced or in some cases negative bond dissociation energies, the metastable species being bound by the emergence of a conical intersection along the high-symmetry dissociation coordinate. The gas-phase excitation spectrum of 1H-phenalene and its radical cation are recorded using laser spectroscopy coupled to mass-spectrometry. Several electronically excited states of both species are observed, allowing the determination of the excited-state bond dissociation energy. The ionization energy of 1H-phenalene is determined to be 7.449(17) eV, consistent with high-level W1X-2 calculations.

Graphical abstract: Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry

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Publication details

The article was received on 24 Aug 2016, accepted on 24 Sep 2016 and first published on 26 Sep 2016


Article type: Edge Article
DOI: 10.1039/C6SC03787A
Citation: Chem. Sci., 2017,8, 1186-1194
  • Open access: Creative Commons BY license
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    Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry

    G. D. O'Connor, B. Chan, J. A. Sanelli, K. M. Cergol, V. Dryza, R. J. Payne, E. J. Bieske, L. Radom and T. W. Schmidt, Chem. Sci., 2017, 8, 1186
    DOI: 10.1039/C6SC03787A

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