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Isomerization of dehydrofulvene radicals to the phenyl radical, and application to the growth of polycyclic aromatic hydrocarbons
Author(s) -
Lories Xavier,
Vandooren Jacques,
Peeters Daniel
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23142
Subject(s) - isomerization , radical , chemistry , photochemistry , bicyclic molecule , aromaticity , medicinal chemistry , organic chemistry , catalysis , molecule
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