Isomerization of dehydrofulvene radicals to the phenyl radical, and application to the growth of Polycyclic Aromatic Hydrocarbons (PAH)

Lories, Xavier;Vandooren, Jacques;Peeters, Daniel
(2012) International Journal of Quantum Chemistry — Vol. 112, p. 1959-1967 (2012)

Files

pdfdocument.pdf
  • Restricted Access
  • Adobe PDF
  • 550.66 KB
Request a copy

Details

Authors
  • Lories, XavierUCLouvain
    Author
  • Vandooren, JacquesUCLouvain
    Author
  • Peeters, DanielUCLouvain
    Author
Abstract
In this work, the isomerization mechanisms of dehydrofulvene radicals to the phenyl radical are described. This study shows, for 6-dehydrofulvene, a low-energy isomerization path going through a resonantly stabilized bicyclic system. In a second part, the different established mechanisms are applied to the closing of a second and third aromatic ring. This application highlights the possibility of forming new products, such as 2-naphthyl radical, and the effect of aromatic cycles on the new mechanisms.
Affiliations

Citations

  • APA
  • Chicago
  • FWB

Lories, X., Vandooren, J., & Peeters, D. (2012). Isomerization of dehydrofulvene radicals to the phenyl radical, and application to the growth of Polycyclic Aromatic Hydrocarbons (PAH). International Journal of Quantum Chemistry, 112, 1959-1967. https://doi.org/10.1002/qua.23142 (Original work published 2012)