An updated look at the infrared spectrum of fulvenallene and fulvenallenyl
Brown, Alaina R.
Loading…
Permalink
https://hdl.handle.net/2142/100578
Description
Title
An updated look at the infrared spectrum of fulvenallene and fulvenallenyl
Author(s)
Brown, Alaina R.
Contributor(s)
Douberly, Gary E.
Franke, Peter R.
Brice, Joseph T.
Issue Date
2018-06-18
Keyword(s)
Radicals
Abstract
The closed shell species fulvenallene (C7H6) and the fulvenallenyl radical (C7H5) are produced via thermal decomposition of phthalide (C8H6O2) in a continuous-wave SiC pyrolysis furnace. Prompt pick-up and solvation of these species in helium droplets allows for the measurement of well-resolved infrared spectra in the CH stretching region. VPT2+K simulations based on a hybrid CCSD(T) force field with quadratic (cubic and quartic) force constants computed using the ANO1 (ANO0) basis set are used to predict anharmonic frequencies for both species. The 3300 cm−1 region of the spectrum contains the acetylenic stretch of fulvenallenyl which serves as a sensitive marker for the extent of delocalization between the conjugated propargyl and cyclopentadienyl subunits of the radical. This delocalization is explored with spin density calculations at the B3LYP/aug-cc-pVTZ and ROHF-CCSD(T)/ANO1 levels 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.
