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

T. Keszthelyi, Robert Wilbrandt, Robert J. Cave, Jenifer L. Johnson

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

The resonance Raman spectrum of the 1,3,5-hexatriene radical cation generated by γ-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
Pages (from-to)5632-5638
Number of pages7
JournalJournal of Physical Chemistry
Volume98
Issue number22
Publication statusPublished - 1994

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Cations
Positive ions
cations
Chlorofluorocarbons
freon
Raman scattering
Absorption spectra
Irradiation
Raman spectra
absorption spectra
harmonics
Glass
irradiation
glass
1,3,5-hexatriene
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Keszthelyi, T., Wilbrandt, R., Cave, R. J., & Johnson, J. L. (1994). Resonance Raman investigation of the radical cation of 1,3,5-hexatriene. Journal of Physical Chemistry, 98(22), 5632-5638.

Resonance Raman investigation of the radical cation of 1,3,5-hexatriene. / Keszthelyi, T.; Wilbrandt, Robert; Cave, Robert J.; Johnson, Jenifer L.

In: Journal of Physical Chemistry, Vol. 98, No. 22, 1994, p. 5632-5638.

Research output: Contribution to journalArticle

Keszthelyi, T, Wilbrandt, R, Cave, RJ & Johnson, JL 1994, 'Resonance Raman investigation of the radical cation of 1,3,5-hexatriene', Journal of Physical Chemistry, vol. 98, no. 22, pp. 5632-5638.
Keszthelyi, T. ; Wilbrandt, Robert ; Cave, Robert J. ; Johnson, Jenifer L. / Resonance Raman investigation of the radical cation of 1,3,5-hexatriene. In: Journal of Physical Chemistry. 1994 ; Vol. 98, No. 22. pp. 5632-5638.
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