Resonance Raman investigation of the radical cation of 1,3,5-hexatriene

Research output: Contribution to journalJournal article – Annual report year: 1994Researchpeer-review

  • Author: Keszhelyi, T.

  • Author: Wilbrandt, R.

  • Author: Cave, R.J.

  • Author: Johnson, J.L.

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The resonance Raman spectrum of the 1,3,5-hexatriene radical cation generated by gamma-irradiation in a Freon glass is reported. The spectrum is excited at 395 nm in resonance with the second absorption band. Identical spectra are obtained from ionized (E)- and (Z)-1,3,5-hexatriene. The presence of more than one rotamer has to be assumed to account for all the observed resonance Raman bands. The bands are assigned to a mixture of the two rotamers, calculated at lowest energy, the ttt and tct rotamers, on the basis of ab initio ROHF/6-31G calculated harmonic frequencies. The spectrum indicates that the ttt and tct rotamers are formed in a ratio in the range 0.4/0.6-0.6/0.4. Two possible mechanisms are proposed to explain the presence of these two rotamers.
Original languageEnglish
JournalJournal of Physical Chemistry
Volume98
Issue number22
Pages (from-to)5632-5638
ISSN0022-3654
DOIs
Publication statusPublished - 1994
CitationsWeb of Science® Times Cited: No match on DOI
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