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O'Connor, Gerard D.; Chan, Bun; Sanelli, Julian A.; Cergol, Katie M.; Dryza, Viktoras; Payne, Richard J.; Bieske, Evan J.; Radom, Leo; Schmidt, Timothy W. (2016)
Publisher: Royal Society of Chemistry
Journal: Chemical Science
Languages: English
Types: Article
Subjects: Chemistry

Classified by OpenAIRE into

arxiv: Physics::Atomic and Molecular Clusters, Physics::Chemical Physics, Physics::Atomic Physics, Physics::Optics
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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