Infrared spectrum of fulvenallene and fulvenallenyl
Brown, Alaina R.
Loading…
Permalink
https://hdl.handle.net/2142/91388
Description
Title
Infrared spectrum of fulvenallene and fulvenallenyl
Author(s)
Brown, Alaina R.
Contributor(s)
Douberly, Gary E.
Brice, Joseph T.
Issue Date
2016-06-23
Keyword(s)
Radicals
Abstract
Fulvenallene (C$_{7}$H$_{6}$) and the fulvenallenyl (C$_{7}$H$_{5}$) radical are produced via thermal dissociation of phthalide in a continuous-wave SiC pyrolysis furnace. Prompt pick-up and solvation by helium droplets allows for well-resolved vibrational spectra of these species in the CH stretching region. The acetylenic CH stretch of the fulvenallenyl radical is a sensitive marker of the extent by which the unpaired electron is delocalized throughout the conjugated propargyl and cyclopentadienyl subunits. The nature of this electron delocalization is explored with spin density calculations at the CCSD(T)/ANO1 level of theory.
Use this login method if you
don't
have an
@illinois.edu
email address.
(Oops, I do have one)
IDEALS migrated to a new platform on June 23, 2022. If you created
your account prior to this date, you will have to reset your password
using the forgot-password link below.
