University Library
  • Login
A gateway to Melbourne's research publications
Minerva Access is the University's Institutional Repository. It aims to collect, preserve, and showcase the intellectual output of staff and students of the University of Melbourne for a global audience.
View Item 
  • Minerva Access
  • Science
  • School of Chemistry
  • School of Chemistry - Research Publications
  • View Item
  • Minerva Access
  • Science
  • School of Chemistry
  • School of Chemistry - Research Publications
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

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

    Thumbnail
    Download
    Published version (518.2Kb)

    Citations
    Scopus
    Web of Science
    Altmetric
    4
    4
    Author
    O'Connor, GD; Chan, B; Sanelli, JA; Cergol, KM; Dryza, V; Payne, RJ; Bieske, EJ; Radom, L; Schmidt, TW
    Date
    2017-02-01
    Source Title
    Chemical Science
    Publisher
    Royal Society of Chemistry
    University of Melbourne Author/s
    Dryza, Viktoras; Bieske, Evan; Sanelli, Julian
    Affiliation
    School of Chemistry
    Metadata
    Show full item record
    Document Type
    Journal Article
    Citations
    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 Access
    URI
    http://hdl.handle.net/11343/257996
    DOI
    10.1039/c6sc03787a
    ARC Grant code
    ARC/DP120100100
    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.

    Export Reference in RIS Format     

    Endnote

    • Click on "Export Reference in RIS Format" and choose "open with... Endnote".

    Refworks

    • Click on "Export Reference in RIS Format". Login to Refworks, go to References => Import References


    Collections
    • Minerva Elements Records [53102]
    • School of Chemistry - Research Publications [575]
    Minerva AccessDepositing Your Work (for University of Melbourne Staff and Students)NewsFAQs

    BrowseCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects
    My AccountLoginRegister
    StatisticsMost Popular ItemsStatistics by CountryMost Popular Authors