Hydrogen Atom Catalyzed Isomerization of Aromatic Compounds

Isomerization of aromatic compounds plays an important role in the formation of flame-synthesized fullerenes, nanotubes, and in the growth of soot during combustion. Another model annealing reaction was the isomerization of azulene to naphthalene. Using DFT calculations, that rearrangements of 5.6-rings and 5.7-rings in simple compounds that are designed to model more complex rearrangements in fullerenes had barriers that are significantly lowered by the addition of an H-atom to the rearranging framework. Since H atoms existed in high concentrations in flame environments, this represented a possible low energy catalytic pathway for the SW and related rearrangements in fullerenes. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).