Show simple item record

dc.contributor.authorO'Connor, GD
dc.contributor.authorChan, B
dc.contributor.authorSanelli, JA
dc.contributor.authorCergol, KM
dc.contributor.authorDryza, V
dc.contributor.authorPayne, RJ
dc.contributor.authorBieske, EJ
dc.contributor.authorRadom, L
dc.contributor.authorSchmidt, TW
dc.date.accessioned2020-12-22T04:06:32Z
dc.date.available2020-12-22T04:06:32Z
dc.date.issued2017-02-01
dc.identifierpii: c6sc03787a
dc.identifier.citationO'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.
dc.identifier.issn2041-6520
dc.identifier.urihttp://hdl.handle.net/11343/257996
dc.description.abstractWe 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.
dc.languageEnglish
dc.publisherRoyal Society of Chemistry
dc.rights.urihttps://creativecommons.org/licenses/by/4.0
dc.titleHydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry
dc.typeJournal Article
dc.identifier.doi10.1039/c6sc03787a
melbourne.affiliation.departmentSchool of Chemistry
melbourne.source.titleChemical Science
melbourne.source.volume8
melbourne.source.issue2
melbourne.source.pages1186-1194
melbourne.identifier.arcDP120100100
dc.rights.licenseCC BY
melbourne.elementsid1184288
melbourne.contributor.authorDryza, Viktoras
melbourne.contributor.authorBieske, Evan
melbourne.contributor.authorSanelli, Julian
dc.identifier.eissn2041-6539
melbourne.identifier.fundernameidAUST RESEARCH COUNCIL, DP120100100
melbourne.accessrightsOpen Access


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record