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...

Full description

Saved in:
Bibliographic Details
Published inInternational journal of quantum chemistry Vol. 112; no. 8; pp. 1959 - 1967
Main Authors Lories, Xavier, Vandooren, Jacques, Peeters, Daniel
Format Journal Article
LanguageEnglish
Published Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.04.2012
Subjects
density functional theory calculations
G3B3 method
naphthyl radical
phenyl radical
reaction mechanism
Online AccessGet full text

Cover

More Information
Summary: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
Bibliography:ark:/67375/WNG-FM3VDRRH-P
ArticleID:QUA23142
istex:B56181230250D982188438F0DDECA94538165A2D
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.23142