Mechanisms for polycyclic aromatic hydrocarbon (PAH) growth

Authors
Bauschlicher, CW Ricca, A
Citation
Cw. Bauschlicher et A. Ricca, Mechanisms for polycyclic aromatic hydrocarbon (PAH) growth, CHEM P LETT, 326(3-4), 2000, pp. 283-287
Citations number
22
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
326
Issue
3-4
Year of publication
2000
Pages
283 - 287
Database
ISI
SICI code
0009-2614(20000818)326:3-4<283:MFPAH(>2.0.ZU;2-1
Abstract
We compute the barriers and heats of reaction for the conversion of benzene to naphthalene by acetylene additions using the B3LYP/4-31G approach. The Frenklach mechanism for adding a ring to a PAH molecule is compared with th e Bittner-Howard acetylene addition mechanism. Both have low barriers, and the similarities and differences of the two mechanisms are discussed. A rin g addition mechanism for cations is also studied, and it is found to have n o barriers. (C) 2000 Published by Elsevier Science B.V.