Isomerization of dehydrofulvene radicals to the phenyl radical, and application to the growth of polycyclic aromatic hydrocarbons

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. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011