Thermal Decomposition of Pentacene Oxyradicals

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• 作者：Xiaoqing You ; Dmitry Yu. Zubarev ; William A. Lester ; Jr. ; Michael Frenklach
• 刊名：Journal of Physical Chemistry A
• 出版年：2011
• 出版时间：December 15, 2011
• 年：2011
• 卷：115
• 期：49
• 页码：14184-14190
• 全文大小：970K
• 年卷期：v.115,no.49(December 15, 2011)
• ISSN：1520-5215

文摘

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鈥?500 K and 0.01鈥?0 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.