Thermal decomposition of pentacene oxyradicals.
J Phys Chem A
; 115(49): 14184-90, 2011 Dec 15.
Article
em En
| MEDLINE
| ID: mdl-22054037
ABSTRACT
The energetics and kinetics of the thermal decomposition of pentacene oxyradicals were studied using a combination of ab initio electronic structure theory and energy-transfer master equation modeling. The rate coefficients of pentacene oxyradical decomposition were computed for the range of 1500-2500 K and 0.01-10 atm and found to be both temperature and pressure dependent. The computational results reveal that oxyradicals with oxygen attached to the inner rings are kinetically more stable than those with oxygen attached to the outer rings. The latter decompose to produce CO at rates comparable to those of phenoxy radical, while CO is unlikely to be produced from oxyradicals with oxygen bonded to the inner rings.
Texto completo:
1
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2011
Tipo de documento:
Article
País de afiliação:
Estados Unidos