Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 109, Issue 34, Pages 7781-7787Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp052384r
Keywords
-
Ask authors/readers for more resources
B3LYP/6-31G(d,p) electronic structure calculations are employed to elucidate the reaction mechanisms for the conversion of the alternant C18H12 polycyclic aromatic hydrocarbon benzo[c]phenanthrene into the nonalternant C18H10 PAHs cyclopenta[cd]pyrene and benzo[ghi]fluoranthene. Isomerization reactions such as 5/6-ring switching and hydrogen atom scrambling are analyzed. Bay region chemistry, involving the rupture of one benzene ring followed by the formation of a new five-membered ring, is also studied, together with the mechanism for the formation of an aryne. The rearrangement of the latter yields annelated cyclopenta-dienylidenecarbene, which is then trapped intramolecularly.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available