Resonance Raman and quantum chemical studies of short polyene radical cations

T. Keszthelyi, R. Wilbrandt, T. Bally

    Research output: Contribution to journalConference articleResearchpeer-review

    Abstract

    The results of our investigations of the geometric and vibrational structures of some short conjugated polyene radical cations are reported. The radical cations of 1,3-butadiene and three of its deuterated isotopomers, trans- and cis-1,3-pentadiene, 2-methyl-1,3-butadiene, and E- and Z-1,3,5-hexatriene have been studied. The radical cations were generated radiolytically in a glassy Freon matrix and investigated by optical absorption and resonance Raman spectroscopy. Ab initio and density functional molecular-orbital calculations have been carried out to predict equilibrium structures and to assist assignment of the resonance Raman spectra. A new and improved scaled quantum mechanical force field for the butadiene radical cation was also determined. The presence of more than one rotamer was observed in all the polyene radical cations we investigated. (C) 1997 Elsevier Science B.V.
    Original languageEnglish
    JournalJournal of Molecular Structure: THEOCHEM
    Volume410
    Pages (from-to)339-342
    ISSN0166-1280
    DOIs
    Publication statusPublished - 1997
    Event23rd European Congress on Molecular Spectroscopy - Belatonfüred, Hungary
    Duration: 25 Aug 199630 Aug 1996
    Conference number: 23

    Conference

    Conference23rd European Congress on Molecular Spectroscopy
    Number23
    CountryHungary
    CityBelatonfüred
    Period25/08/199630/08/1996

    Keywords

    • Molecular orbital calculations
    • Polyenes
    • Radical cations
    • Resonance Raman spectroscopy

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