On the mechanism of peripentacene formation from pentacene: computational studies of a prototype for graphene formation from smaller acenes.
J Am Chem Soc
; 129(20): 6536-46, 2007 May 23.
Article
em En
| MEDLINE
| ID: mdl-17469824
ABSTRACT
The formation of peripentacene during the high-temperature vacuum sublimation of pentacene (P) in the presence of trace amounts of 6,13-dihydropentacene (DHP) has been studied computationally with density functional theory. Computational and kinetic analyses indicate that competing mechanisms involving a series of H atom transfers initiated by hydrogen transfer from DHP to P can account for the formation of peripentacene. The overall reaction is predicted to proceed with a free energy barrier of 36.1 kcal/mol and to be autocatalytic. Kinetic modeling supports the proposed mechanism.
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Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2007
Tipo de documento:
Article