Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry
Web of Science
AuthorO'Connor, GD; Chan, B; Sanelli, JA; Cergol, KM; Dryza, V; Payne, RJ; Bieske, EJ; Radom, L; Schmidt, TW
Source TitleChemical Science
PublisherRoyal Society of Chemistry
AffiliationSchool of Chemistry
Document TypeJournal Article
CitationsO'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 StatusOpen Access
ARC Grant codeARC/DP120100100
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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