Radical cations of monomethyl-substituted 1,3-butadienes: Resonance Raman spectra and molecular orbital calculations

TitleRadical cations of monomethyl-substituted 1,3-butadienes: Resonance Raman spectra and molecular orbital calculations
Publication TypeJournal Article
Year of Publication1996
AuthorsKeszthelyi, T, Wilbrandt, R
JournalJournal of Physical Chemistry
Volume100
Pagination15785–15793
Abstract

The resonance Raman spectra of the trans- and cis-1,3-pentadiene and the 2-methyl-1,3-butadiene (isoprene) radical cations generated by gamma-irradiation in a Freon glass are reported. The spectra are excited in resonance with the first absorption band. The spectra, which are interpreted with the help of density functional theory calculations, indicate the presence of both the s-trans and the s-cis rotamers of all three radical cations.

URLhttp://dx.doi.org/10.1021/jp9611277
DOI10.1021/jp9611277