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

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O'Connor, GD; Chan, B; Sanelli, JA; Cergol, KM; Dryza, V; Payne, RJ; Bieske, EJ; Radom, L; Schmidt, TWDate
2017-02-01Source Title
Chemical SciencePublisher
Royal Society of ChemistryAffiliation
School of ChemistryMetadata
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Journal ArticleCitations
O'Connor, G. D., Chan, B., Sanelli, J. A., Cergol, K. M., Dryza, V., Payne, R. J., Bieske, E. J., Radom, L. & Schmidt, T. W. (2017). Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry. Chemical Science, 8 (2), pp.1186-1194. https://doi.org/10.1039/c6sc03787a.Access Status
Open AccessARC Grant code
ARC/DP120100100Abstract
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.
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