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

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

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

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

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

Harvard

Keszhelyi, 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. https://doi.org/10.1021/j100073a010

APA

Keszhelyi, 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. https://doi.org/10.1021/j100073a010

CBE

MLA

Vancouver

Author

Keszhelyi, T. ; Wilbrandt, R. ; Cave, R.J. ; Johnson, J.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.

Bibtex

@article{8695f2b0da1b4039b6455f81d9e84283,
title = "Resonance Raman investigation of the radical cation of 1,3,5-hexatriene",
abstract = "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.",
keywords = "Milj{\o}aspekter ved energi- og industriproduktion",
author = "T. Keszhelyi and R. Wilbrandt and R.J. Cave and J.L. Johnson",
year = "1994",
doi = "10.1021/j100073a010",
language = "English",
volume = "98",
pages = "5632--5638",
journal = "Journal of Physical Chemistry",
issn = "0022-3654",
publisher = "American Chemical Society",
number = "22",

}

RIS

TY - JOUR

T1 - Resonance Raman investigation of the radical cation of 1,3,5-hexatriene

AU - Keszhelyi, T.

AU - Wilbrandt, R.

AU - Cave, R.J.

AU - Johnson, J.L.

PY - 1994

Y1 - 1994

N2 - 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.

AB - 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.

KW - Miljøaspekter ved energi- og industriproduktion

U2 - 10.1021/j100073a010

DO - 10.1021/j100073a010

M3 - Journal article

VL - 98

SP - 5632

EP - 5638

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

SN - 0022-3654

IS - 22

ER -